(3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid

C21H34O4 — CID 163005660

IUPAC(3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid
SMILESCO[C@H]1OC[C@@]23CC[C@@H](C)[C@](C)(CC[C@H](C)CC(=O)O)[C@H]2CCC=C13
InChIInChI=1S/C21H34O4/c1-14(12-18(22)23)8-10-20(3)15(2)9-11-21-13-25-19(24-4)16(21)6-5-7-17(20)21/h6,14-15,17,19H,5,7-13H2,1-4H3,(H,22,23)/t14-,15+,17+,19-,20-,21+/m0/s1
InChIKeyLRWCMEOTIOLGOG-IZSOANEVSA-N
MW350.50 g/mol
LogP4.64
Rot. Bonds6

About (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid

(3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid (PubChem CID 163005660) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid
PubChem CID163005660
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid
SMILESCO[C@H]1OC[C@@]23CC[C@@H](C)[C@](C)(CC[C@H](C)CC(=O)O)[C@H]2CCC=C13
InChIInChI=1S/C21H34O4/c1-14(12-18(22)23)8-10-20(3)15(2)9-11-21-13-25-19(24-4)16(21)6-5-7-17(20)21/h6,14-15,17,19H,5,7-13H2,1-4H3,(H,22,23)/t14-,15+,17+,19-,20-,21+/m0/s1
InChIKeyLRWCMEOTIOLGOG-IZSOANEVSA-N
XLogP4.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid (CID 163005660) is (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid is CO[C@H]1OC[C@@]23CC[C@@H](C)[C@](C)(CC[C@H](C)CC(=O)O)[C@H]2CCC=C13.
What is the InChIKey of (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid?
The InChIKey is LRWCMEOTIOLGOG-IZSOANEVSA-N. The full InChI is InChI=1S/C21H34O4/c1-14(12-18(22)23)8-10-20(3)15(2)9-11-21-13-25-19(24-4)16(21)6-5-7-17(20)21/h6,14-15,17,19H,5,7-13H2,1-4H3,(H,22,23)/t14-,15+,17+,19-,20-,21+/m0/s1.
What are the key properties of (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid?
(3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid has a molecular weight of 350.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(3S,6aR,7S,8R,10aS)-3-methoxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-7-yl]-3-methylpentanoic acid is sourced from PubChem (CID 163005660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).