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

C20H34O4 — CID 162913651

IUPAC2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(=O)O)CC[C@@H]21
InChIInChI=1S/C20H34O4/c1-17(2)13-7-11-20(5)14(19(13,4)10-8-15(17)21)6-9-18(3,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23)/t13-,14+,15-,18+,19-,20+/m1/s1
InChIKeyXBLJAVLLTSKQKX-UGCNJCKESA-N
MW338.49 g/mol
LogP4.00
Rot. Bonds2

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

2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid (PubChem CID 162913651) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
PubChem CID162913651
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(=O)O)CC[C@@H]21
InChIInChI=1S/C20H34O4/c1-17(2)13-7-11-20(5)14(19(13,4)10-8-15(17)21)6-9-18(3,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23)/t13-,14+,15-,18+,19-,20+/m1/s1
InChIKeyXBLJAVLLTSKQKX-UGCNJCKESA-N
XLogP4.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid 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 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid (CID 162913651) is 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid is CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(=O)O)CC[C@@H]21.
What is the InChIKey of 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
The InChIKey is XBLJAVLLTSKQKX-UGCNJCKESA-N. The full InChI is InChI=1S/C20H34O4/c1-17(2)13-7-11-20(5)14(19(13,4)10-8-15(17)21)6-9-18(3,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23)/t13-,14+,15-,18+,19-,20+/m1/s1.
What are the key properties of 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid has a molecular weight of 338.49 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid is sourced from PubChem (CID 162913651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).