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

C20H34O4 — CID 162955298

IUPAC2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)CC[C@H]2[C@]3(C)CCC[C@](C)(CO)[C@H]3CC[C@]2(C)O1
InChIInChI=1S/C20H34O4/c1-17(13-21)8-5-9-19(3)14(17)7-11-20(4)15(19)6-10-18(2,24-20)12-16(22)23/h14-15,21H,5-13H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m1/s1
InChIKeyVUGGKUMCQFGQDJ-YSDUZXLGSA-N
MW338.49 g/mol
LogP4.00
Rot. Bonds3

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

2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid (PubChem CID 162955298) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
PubChem CID162955298
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)CC[C@H]2[C@]3(C)CCC[C@](C)(CO)[C@H]3CC[C@]2(C)O1
InChIInChI=1S/C20H34O4/c1-17(13-21)8-5-9-19(3)14(17)7-11-20(4)15(19)6-10-18(2,24-20)12-16(22)23/h14-15,21H,5-13H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m1/s1
InChIKeyVUGGKUMCQFGQDJ-YSDUZXLGSA-N
XLogP4.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-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,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid (CID 162955298) is 2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-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,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-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,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid is C[C@@]1(CC(=O)O)CC[C@H]2[C@]3(C)CCC[C@](C)(CO)[C@H]3CC[C@]2(C)O1.
What is the InChIKey of 2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
The InChIKey is VUGGKUMCQFGQDJ-YSDUZXLGSA-N. The full InChI is InChI=1S/C20H34O4/c1-17(13-21)8-5-9-19(3)14(17)7-11-20(4)15(19)6-10-18(2,24-20)12-16(22)23/h14-15,21H,5-13H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m1/s1.
What are the key properties of 2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-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, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid is sourced from PubChem (CID 162955298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).