(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C21H31NO2 — CID 119061423

IUPAC(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C/C(=C\C(C)C)c1ccccc1)CC2
InChIInChI=1S/C21H31NO2/c1-16(2)13-18(17-7-5-4-6-8-17)15-22-12-11-21(24-3)10-9-19(23)14-20(21)22/h4-8,13,16,19-20,23H,9-12,14-15H2,1-3H3/b18-13+/t19-,20-,21+/m0/s1
InChIKeyHNKSDYVOVAFCAN-CJRUGXPFSA-N
MW329.48 g/mol
LogP3.73
Rot. Bonds5

About (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 119061423) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID119061423
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C/C(=C\C(C)C)c1ccccc1)CC2
InChIInChI=1S/C21H31NO2/c1-16(2)13-18(17-7-5-4-6-8-17)15-22-12-11-21(24-3)10-9-19(23)14-20(21)22/h4-8,13,16,19-20,23H,9-12,14-15H2,1-3H3/b18-13+/t19-,20-,21+/m0/s1
InChIKeyHNKSDYVOVAFCAN-CJRUGXPFSA-N
XLogP3.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 119061423) is (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is CO[C@@]12CC[C@H](O)C[C@@H]1N(C/C(=C\C(C)C)c1ccccc1)CC2.
What is the InChIKey of (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is HNKSDYVOVAFCAN-CJRUGXPFSA-N. The full InChI is InChI=1S/C21H31NO2/c1-16(2)13-18(17-7-5-4-6-8-17)15-22-12-11-21(24-3)10-9-19(23)14-20(21)22/h4-8,13,16,19-20,23H,9-12,14-15H2,1-3H3/b18-13+/t19-,20-,21+/m0/s1.
What are the key properties of (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 329.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a-methoxy-1-[(Z)-4-methyl-2-phenylpent-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 119061423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).