[(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate

C22H38O4 — CID 139054816

IUPAC[(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
SMILESCC(=O)OC[C@H](O)[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C22H38O4/c1-15(23)25-14-18(24)22(6)13-9-17-20(4)11-7-10-19(2,3)16(20)8-12-21(17,5)26-22/h16-18,24H,7-14H2,1-6H3/t16-,17+,18-,20-,21+,22-/m0/s1
InChIKeyWUALPRBWJZSIGL-HNJSAKBSSA-N
MW366.54 g/mol
LogP4.48
Rot. Bonds3

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

[(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate (PubChem CID 139054816) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is [(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
PubChem CID139054816
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name[(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
SMILESCC(=O)OC[C@H](O)[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C22H38O4/c1-15(23)25-14-18(24)22(6)13-9-17-20(4)11-7-10-19(2,3)16(20)8-12-21(17,5)26-22/h16-18,24H,7-14H2,1-6H3/t16-,17+,18-,20-,21+,22-/m0/s1
InChIKeyWUALPRBWJZSIGL-HNJSAKBSSA-N
XLogP4.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate?
The IUPAC name of [(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate (CID 139054816) is [(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate.
What is the SMILES notation for [(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate?
The canonical SMILES for [(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate is CC(=O)OC[C@H](O)[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1.
What is the InChIKey of [(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate?
The InChIKey is WUALPRBWJZSIGL-HNJSAKBSSA-N. The full InChI is InChI=1S/C22H38O4/c1-15(23)25-14-18(24)22(6)13-9-17-20(4)11-7-10-19(2,3)16(20)8-12-21(17,5)26-22/h16-18,24H,7-14H2,1-6H3/t16-,17+,18-,20-,21+,22-/m0/s1.
What are the key properties of [(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate?
[(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate has a molecular weight of 366.54 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethyl] acetate is sourced from PubChem (CID 139054816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).