(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C19H29NO4 — CID 118784992

IUPAC(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOCc1cc(CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)ccc1OC
InChIInChI=1S/C19H29NO4/c1-22-13-15-10-14(4-5-17(15)23-2)12-20-9-8-19(24-3)7-6-16(21)11-18(19)20/h4-5,10,16,18,21H,6-9,11-13H2,1-3H3/t16-,18+,19-/m1/s1
InChIKeyJOJUNEJESJKHHV-NZSAHSFTSA-N
MW335.44 g/mol
LogP2.35
Rot. Bonds6

About (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 118784992) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID118784992
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOCc1cc(CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)ccc1OC
InChIInChI=1S/C19H29NO4/c1-22-13-15-10-14(4-5-17(15)23-2)12-20-9-8-19(24-3)7-6-16(21)11-18(19)20/h4-5,10,16,18,21H,6-9,11-13H2,1-3H3/t16-,18+,19-/m1/s1
InChIKeyJOJUNEJESJKHHV-NZSAHSFTSA-N
XLogP2.35
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-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-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 118784992) is (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is COCc1cc(CN2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)ccc1OC.
What is the InChIKey of (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is JOJUNEJESJKHHV-NZSAHSFTSA-N. The full InChI is InChI=1S/C19H29NO4/c1-22-13-15-10-14(4-5-17(15)23-2)12-20-9-8-19(24-3)7-6-16(21)11-18(19)20/h4-5,10,16,18,21H,6-9,11-13H2,1-3H3/t16-,18+,19-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 335.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 118784992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).