[(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate

C31H42O6 — CID 163076419

IUPAC[(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1OC(C)=O)C[C@]1(O2)[C@@H](C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C31H42O6/c1-17-15-22(35-19(3)32)27(36-20(4)33)21-16-31(37-26(17)21)18(2)9-10-24-29(7)13-12-25(34)28(5,6)23(29)11-14-30(24,31)8/h15,18,23-24H,9-14,16H2,1-8H3/t18-,23-,24+,29-,30+,31-/m0/s1
InChIKeyORDLKHPYSBKJCH-NXKDKKSYSA-N
MW510.67 g/mol
LogP6.38
Rot. Bonds2

About [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate

[(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate (PubChem CID 163076419) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate
PubChem CID163076419
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name[(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate
SMILESCC(=O)Oc1cc(C)c2c(c1OC(C)=O)C[C@]1(O2)[C@@H](C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C31H42O6/c1-17-15-22(35-19(3)32)27(36-20(4)33)21-16-31(37-26(17)21)18(2)9-10-24-29(7)13-12-25(34)28(5,6)23(29)11-14-30(24,31)8/h15,18,23-24H,9-14,16H2,1-8H3/t18-,23-,24+,29-,30+,31-/m0/s1
InChIKeyORDLKHPYSBKJCH-NXKDKKSYSA-N
XLogP6.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate with MolForge

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Related Compounds

(2R,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,5'-diol
CID 162901579
15-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 78385083
(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 12071382
[7'-formyl-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
CID 162922516
(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
CID 23955789
(4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione
CID 21140118
1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 162989730
(3S,4aR,7S,8S,8aR)-7'-[(3S,4aR,7S,8S,8'R,8aR)-3,4'-dihydroxy-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]-8'-yl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
CID 163026050
[(1S,3aS,5aR,5bS,7aR,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11908322
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(4aR,6aR,6aR,6bR,8aR,12aR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14-dodecahydro-1H-picene-6a-carboxylic acid
CID 177494488
(4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-9-trimethylsilyloxy-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one
CID 22296929

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate?
The IUPAC name of [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate (CID 163076419) is [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate.
What is the SMILES notation for [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate?
The canonical SMILES for [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate is CC(=O)Oc1cc(C)c2c(c1OC(C)=O)C[C@]1(O2)[C@@H](C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C.
What is the InChIKey of [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate?
The InChIKey is ORDLKHPYSBKJCH-NXKDKKSYSA-N. The full InChI is InChI=1S/C31H42O6/c1-17-15-22(35-19(3)32)27(36-20(4)33)21-16-31(37-26(17)21)18(2)9-10-24-29(7)13-12-25(34)28(5,6)23(29)11-14-30(24,31)8/h15,18,23-24H,9-14,16H2,1-8H3/t18-,23-,24+,29-,30+,31-/m0/s1.
What are the key properties of [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate?
[(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate has a molecular weight of 510.67 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate is sourced from PubChem (CID 163076419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).