2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol

C20H36O2 — CID 163095826

IUPAC2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol
SMILESCC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)(CCO)CC[C@@H]21
InChIInChI=1S/C20H36O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h15-16,21H,6-14H2,1-5H3/t15-,16-,18+,19+,20-/m0/s1
InChIKeyJVLOQPOJKYSOJJ-UFHDJZAFSA-N
MW308.51 g/mol
LogP4.94
Rot. Bonds2

About 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol

2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol (PubChem CID 163095826) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol
PubChem CID163095826
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol
SMILESCC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)(CCO)CC[C@@H]21
InChIInChI=1S/C20H36O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h15-16,21H,6-14H2,1-5H3/t15-,16-,18+,19+,20-/m0/s1
InChIKeyJVLOQPOJKYSOJJ-UFHDJZAFSA-N
XLogP4.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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CID 49859626
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CID 23626967
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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol?
The IUPAC name of 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol (CID 163095826) is 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol.
What is the SMILES notation for 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol?
The canonical SMILES for 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol is CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)(CCO)CC[C@@H]21.
What is the InChIKey of 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol?
The InChIKey is JVLOQPOJKYSOJJ-UFHDJZAFSA-N. The full InChI is InChI=1S/C20H36O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h15-16,21H,6-14H2,1-5H3/t15-,16-,18+,19+,20-/m0/s1.
What are the key properties of 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol?
2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol has a molecular weight of 308.51 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aS,6aS,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol is sourced from PubChem (CID 163095826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).