[(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate

C34H38O6 — CID 163094731

IUPAC[(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
SMILESC=C1c2ccoc2C[C@@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)[C@@](C)(COC(=O)[C@H]3C=CC=CC3)CCC[C@]21C
InChIInChI=1S/C34H38O6/c1-22-25-15-18-38-28(25)20-27-26(22)19-29(40-31(36)24-13-8-5-9-14-24)34(37)32(2,16-10-17-33(27,34)3)21-39-30(35)23-11-6-4-7-12-23/h4-9,11,13-15,18,23,26-27,29,37H,1,10,12,16-17,19-21H2,2-3H3/t23-,26-,27+,29+,32+,33+,34+/m0/s1
InChIKeyVBEWUSUWDSBJQY-XZKAIBFNSA-N
MW542.67 g/mol
LogP6.31
Rot. Bonds5

About [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate

[(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate (PubChem CID 163094731) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate.

Molecular Properties

Compound Name[(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
PubChem CID163094731
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Name[(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
SMILESC=C1c2ccoc2C[C@@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)[C@@](C)(COC(=O)[C@H]3C=CC=CC3)CCC[C@]21C
InChIInChI=1S/C34H38O6/c1-22-25-15-18-38-28(25)20-27-26(22)19-29(40-31(36)24-13-8-5-9-14-24)34(37)32(2,16-10-17-33(27,34)3)21-39-30(35)23-11-6-4-7-12-23/h4-9,11,13-15,18,23,26-27,29,37H,1,10,12,16-17,19-21H2,2-3H3/t23-,26-,27+,29+,32+,33+,34+/m0/s1
InChIKeyVBEWUSUWDSBJQY-XZKAIBFNSA-N
XLogP6.31
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate with MolForge

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Related Compounds

3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 85211279
4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
CID 163071150
[(3S,4aS,6S,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate
CID 163026211
[(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 10457606
(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918789
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] 3-phenylprop-2-enoate
CID 162874145
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
[(1S,2R,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
CID 102282186
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 3009286
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
The IUPAC name of [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate (CID 163094731) is [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate.
What is the SMILES notation for [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
The canonical SMILES for [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate is C=C1c2ccoc2C[C@@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)[C@@](C)(COC(=O)[C@H]3C=CC=CC3)CCC[C@]21C.
What is the InChIKey of [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
The InChIKey is VBEWUSUWDSBJQY-XZKAIBFNSA-N. The full InChI is InChI=1S/C34H38O6/c1-22-25-15-18-38-28(25)20-27-26(22)19-29(40-31(36)24-13-8-5-9-14-24)34(37)32(2,16-10-17-33(27,34)3)21-39-30(35)23-11-6-4-7-12-23/h4-9,11,13-15,18,23,26-27,29,37H,1,10,12,16-17,19-21H2,2-3H3/t23-,26-,27+,29+,32+,33+,34+/m0/s1.
What are the key properties of [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
[(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate has a molecular weight of 542.67 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate is sourced from PubChem (CID 163094731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).