[(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate

C61H76O16 — CID 170990616

IUPAC[(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)[C@H](c2c(O)c3c(c5c2CO[C@H]5c2c(C)cc(O)cc2O)O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@@]32C)OC4)C1(C)C
InChIInChI=1S/C61H76O16/c1-27-18-35(66)20-40(68)45(27)52-48-38(26-71-52)47(49(69)37-22-61(77-51(37)48)29(3)15-17-44-57(10,11)55(75-33(7)65)42(73-31(5)63)24-59(44,61)13)53-46-34(25-70-53)19-39(67)36-21-60(76-50(36)46)28(2)14-16-43-56(8,9)54(74-32(6)64)41(72-30(4)62)23-58(43,60)12/h18-20,28-29,41-44,52-55,66-69H,14-17,21-26H2,1-13H3/t28-,29-,41-,42-,43+,44+,52+,53-,54-,55-,58+,59+,60-,61-/m1/s1
InChIKeyPLPSRAOSHCMPKF-NULAEMBKSA-N
MW1065.26 g/mol
LogP10.10
Rot. Bonds6

About [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate

[(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate (PubChem CID 170990616) has the molecular formula C61H76O16 and a molecular weight of 1065.26 g/mol. Its IUPAC name is [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate
PubChem CID170990616
Molecular FormulaC61H76O16
Molecular Weight1065.26 g/mol
Exact Mass1064.51
IUPAC Name[(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)[C@H](c2c(O)c3c(c5c2CO[C@H]5c2c(C)cc(O)cc2O)O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@@]32C)OC4)C1(C)C
InChIInChI=1S/C61H76O16/c1-27-18-35(66)20-40(68)45(27)52-48-38(26-71-52)47(49(69)37-22-61(77-51(37)48)29(3)15-17-44-57(10,11)55(75-33(7)65)42(73-31(5)63)24-59(44,61)13)53-46-34(25-70-53)19-39(67)36-21-60(76-50(36)46)28(2)14-16-43-56(8,9)54(74-32(6)64)41(72-30(4)62)23-58(43,60)12/h18-20,28-29,41-44,52-55,66-69H,14-17,21-26H2,1-13H3/t28-,29-,41-,42-,43+,44+,52+,53-,54-,55-,58+,59+,60-,61-/m1/s1
InChIKeyPLPSRAOSHCMPKF-NULAEMBKSA-N
XLogP10.10
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.26
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate?
The IUPAC name of [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate (CID 170990616) is [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate?
The canonical SMILES for [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)[C@H](c2c(O)c3c(c5c2CO[C@H]5c2c(C)cc(O)cc2O)O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@@]32C)OC4)C1(C)C.
What is the InChIKey of [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate?
The InChIKey is PLPSRAOSHCMPKF-NULAEMBKSA-N. The full InChI is InChI=1S/C61H76O16/c1-27-18-35(66)20-40(68)45(27)52-48-38(26-71-52)47(49(69)37-22-61(77-51(37)48)29(3)15-17-44-57(10,11)55(75-33(7)65)42(73-31(5)63)24-59(44,61)13)53-46-34(25-70-53)19-39(67)36-21-60(76-50(36)46)28(2)14-16-43-56(8,9)54(74-32(6)64)41(72-30(4)62)23-58(43,60)12/h18-20,28-29,41-44,52-55,66-69H,14-17,21-26H2,1-13H3/t28-,29-,41-,42-,43+,44+,52+,53-,54-,55-,58+,59+,60-,61-/m1/s1.
What are the key properties of [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate?
[(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate has a molecular weight of 1065.26 g/mol, XLogP of 10.10, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aS,7R,8R,8'S,8aS)-8'-[(2R,3S,4aS,7R,8R,8'S,8aS)-2,3-diacetyloxy-8'-(2,4-dihydroxy-6-methylphenyl)-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-5'-yl]-3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-2-yl] acetate is sourced from PubChem (CID 170990616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).