(6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol

C16H21NO4 — CID 163144448

IUPAC(6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol
SMILESCOc1cc(C23C=C[C@H](O)C[C@@H]2NCC3)c(CO)cc1O
InChIInChI=1S/C16H21NO4/c1-21-14-8-12(10(9-18)6-13(14)20)16-3-2-11(19)7-15(16)17-5-4-16/h2-3,6,8,11,15,17-20H,4-5,7,9H2,1H3/t11-,15-,16?/m0/s1
InChIKeyKZWDINOJDLOCCZ-QUJPKXGGSA-N
MW291.35 g/mol
LogP0.81
Rot. Bonds3

About (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol

(6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol (PubChem CID 163144448) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol.

Molecular Properties

Compound Name(6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol
PubChem CID163144448
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol
SMILESCOc1cc(C23C=C[C@H](O)C[C@@H]2NCC3)c(CO)cc1O
InChIInChI=1S/C16H21NO4/c1-21-14-8-12(10(9-18)6-13(14)20)16-3-2-11(19)7-15(16)17-5-4-16/h2-3,6,8,11,15,17-20H,4-5,7,9H2,1H3/t11-,15-,16?/m0/s1
InChIKeyKZWDINOJDLOCCZ-QUJPKXGGSA-N
XLogP0.81
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6S,7aS)-3a-(3,4-diethoxyphenyl)-1,2,3,6,7,7a-hexahydroindol-6-ol
CID 176591959
(1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol
CID 11208052
4-(hydroxymethyl)-2-methoxy-5-methylphenol
CID 15340173
4-bromo-5-(hydroxymethyl)-2-methoxyphenol
CID 637415
1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentan-1-ol
CID 908982
(12S,14S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173120338
(12R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210877
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
1,3-bis(ethylsulfanyl)-6-methoxy-2,3-dihydro-1H-inden-5-ol
CID 101208290
ethane;3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-ol
CID 142271097
(14R)-7-bromo-9-methoxy-11-oxa-3-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ol
CID 58783242
1-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 83365715

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol?
The IUPAC name of (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol (CID 163144448) is (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol.
What is the SMILES notation for (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol?
The canonical SMILES for (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol is COc1cc(C23C=C[C@H](O)C[C@@H]2NCC3)c(CO)cc1O.
What is the InChIKey of (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol?
The InChIKey is KZWDINOJDLOCCZ-QUJPKXGGSA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-14-8-12(10(9-18)6-13(14)20)16-3-2-11(19)7-15(16)17-5-4-16/h2-3,6,8,11,15,17-20H,4-5,7,9H2,1H3/t11-,15-,16?/m0/s1.
What are the key properties of (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol?
(6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol has a molecular weight of 291.35 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-3a-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-1,2,3,6,7,7a-hexahydroindol-6-ol is sourced from PubChem (CID 163144448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).