2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate

C52H60O9 — CID 99658941

IUPAC2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC[C@@]1(COC(=O)c2ccccc2C)CC[C@@]2(O1)[C@H](C)CC[C@H]1[C@](C)(COC(=O)c3ccccc3C)[C@@H](OC(=O)c3ccccc3C)CC[C@@]12C
InChIInChI=1S/C52H60O9/c1-34-16-8-12-20-39(34)45(53)57-31-30-51(33-59-47(55)41-22-14-10-18-36(41)3)28-29-52(61-51)38(5)24-25-43-49(6,32-58-46(54)40-21-13-9-17-35(40)2)44(26-27-50(43,52)7)60-48(56)42-23-15-11-19-37(42)4/h8-23,38,43-44H,24-33H2,1-7H3/t38-,43+,44+,49+,50+,51-,52-/m1/s1
InChIKeyOCBCWMPNUOYPRF-KJGMCJEWSA-N
MW829.04 g/mol
LogP10.55
Rot. Bonds12

About 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate

2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate (PubChem CID 99658941) has the molecular formula C52H60O9 and a molecular weight of 829.04 g/mol. Its IUPAC name is 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate.

Molecular Properties

Compound Name2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
PubChem CID99658941
Molecular FormulaC52H60O9
Molecular Weight829.04 g/mol
Exact Mass828.42
IUPAC Name2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC[C@@]1(COC(=O)c2ccccc2C)CC[C@@]2(O1)[C@H](C)CC[C@H]1[C@](C)(COC(=O)c3ccccc3C)[C@@H](OC(=O)c3ccccc3C)CC[C@@]12C
InChIInChI=1S/C52H60O9/c1-34-16-8-12-20-39(34)45(53)57-31-30-51(33-59-47(55)41-22-14-10-18-36(41)3)28-29-52(61-51)38(5)24-25-43-49(6,32-58-46(54)40-21-13-9-17-35(40)2)44(26-27-50(43,52)7)60-48(56)42-23-15-11-19-37(42)4/h8-23,38,43-44H,24-33H2,1-7H3/t38-,43+,44+,49+,50+,51-,52-/m1/s1
InChIKeyOCBCWMPNUOYPRF-KJGMCJEWSA-N
XLogP10.55
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.04
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate with MolForge

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Related Compounds

2-[4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate
CID 3832056
2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate
CID 3772177
2-[(2'R,3S,4R,4aR,7R,8S,8aS)-3-(furan-2-carbonyloxy)-2',4-bis(furan-2-carbonyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl furan-2-carboxylate
CID 99670569
2-[4-(acetyloxymethyl)-3-hydroxy-2'-(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
CID 14653517
2-[2'-[(3-chlorobenzoyl)oxymethyl]-3,3,6a,8,10b-pentamethylspiro[1,4a,5,6,8,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxine-7,5'-oxolane]-2'-yl]ethyl 3-chlorobenzoate
CID 4837324
(1R,2S,4aS,5R,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol;hydrate
CID 139291847
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
ethane;(3-methyloxetan-3-yl)methyl 2-methylbenzoate
CID 142830162
1-O-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate
CID 7054254
1-O-[[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl] 2-O-[[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl] benzene-1,2-dicarboxylate
CID 162882025
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
(2-ethyl-2-propylcyclopentyl) 2-methylbenzoate
CID 91115714

Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate?
The IUPAC name of 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate (CID 99658941) is 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate.
What is the SMILES notation for 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate?
The canonical SMILES for 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate is Cc1ccccc1C(=O)OCC[C@@]1(COC(=O)c2ccccc2C)CC[C@@]2(O1)[C@H](C)CC[C@H]1[C@](C)(COC(=O)c3ccccc3C)[C@@H](OC(=O)c3ccccc3C)CC[C@@]12C.
What is the InChIKey of 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate?
The InChIKey is OCBCWMPNUOYPRF-KJGMCJEWSA-N. The full InChI is InChI=1S/C52H60O9/c1-34-16-8-12-20-39(34)45(53)57-31-30-51(33-59-47(55)41-22-14-10-18-36(41)3)28-29-52(61-51)38(5)24-25-43-49(6,32-58-46(54)40-21-13-9-17-35(40)2)44(26-27-50(43,52)7)60-48(56)42-23-15-11-19-37(42)4/h8-23,38,43-44H,24-33H2,1-7H3/t38-,43+,44+,49+,50+,51-,52-/m1/s1.
What are the key properties of 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate?
2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate has a molecular weight of 829.04 g/mol, XLogP of 10.55, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R,3S,4R,4aS,7R,8R,8aS)-4,7,8a-trimethyl-3-(2-methylbenzoyl)oxy-2',4-bis[(2-methylbenzoyl)oxymethyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl 2-methylbenzoate is sourced from PubChem (CID 99658941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).