(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C19H27NO3 — CID 119063914

IUPAC(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1ccc(/C=C/CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)cc1
InChIInChI=1S/C19H27NO3/c1-22-17-7-5-15(6-8-17)4-3-12-20-13-11-19(23-2)10-9-16(21)14-18(19)20/h3-8,16,18,21H,9-14H2,1-2H3/b4-3+/t16-,18+,19-/m1/s1
InChIKeyXSERNBSBADJXER-IDCBKMMBSA-N
MW317.43 g/mol
LogP2.71
Rot. Bonds5

About (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 119063914) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID119063914
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1ccc(/C=C/CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)cc1
InChIInChI=1S/C19H27NO3/c1-22-17-7-5-15(6-8-17)4-3-12-20-13-11-19(23-2)10-9-16(21)14-18(19)20/h3-8,16,18,21H,9-14H2,1-2H3/b4-3+/t16-,18+,19-/m1/s1
InChIKeyXSERNBSBADJXER-IDCBKMMBSA-N
XLogP2.71
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-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,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 119063914) is (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is COc1ccc(/C=C/CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)cc1.
What is the InChIKey of (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is XSERNBSBADJXER-IDCBKMMBSA-N. The full InChI is InChI=1S/C19H27NO3/c1-22-17-7-5-15(6-8-17)4-3-12-20-13-11-19(23-2)10-9-16(21)14-18(19)20/h3-8,16,18,21H,9-14H2,1-2H3/b4-3+/t16-,18+,19-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 317.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 119063914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).