(3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol

C22H27NO3 — CID 102081104

IUPAC(3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol
SMILESOC1C[C@@H]2NCC[C@@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H27NO3/c24-20-13-19-18(11-12-23-19)21(25-14-16-7-3-1-4-8-16)22(20)26-15-17-9-5-2-6-10-17/h1-10,18-24H,11-15H2/t18-,19-,20?,21-,22+/m0/s1
InChIKeyLNSURANHSDVNSM-YSMCHUBRSA-N
MW353.46 g/mol
LogP2.90
Rot. Bonds6

About (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol

(3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol (PubChem CID 102081104) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol.

Molecular Properties

Compound Name(3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol
PubChem CID102081104
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol
SMILESOC1C[C@@H]2NCC[C@@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H27NO3/c24-20-13-19-18(11-12-23-19)21(25-14-16-7-3-1-4-8-16)22(20)26-15-17-9-5-2-6-10-17/h1-10,18-24H,11-15H2/t18-,19-,20?,21-,22+/m0/s1
InChIKeyLNSURANHSDVNSM-YSMCHUBRSA-N
XLogP2.90
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol?
The IUPAC name of (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol (CID 102081104) is (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol.
What is the SMILES notation for (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol?
The canonical SMILES for (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol is OC1C[C@@H]2NCC[C@@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol?
The InChIKey is LNSURANHSDVNSM-YSMCHUBRSA-N. The full InChI is InChI=1S/C22H27NO3/c24-20-13-19-18(11-12-23-19)21(25-14-16-7-3-1-4-8-16)22(20)26-15-17-9-5-2-6-10-17/h1-10,18-24H,11-15H2/t18-,19-,20?,21-,22+/m0/s1.
What are the key properties of (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol?
(3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol has a molecular weight of 353.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol is sourced from PubChem (CID 102081104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).