(6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol

C21H31NO3 — CID 163443281

IUPAC(6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol
SMILESCC(CC1=CC=CC(C)(C)C=C1)NCC(O)C1=CC=C(O)[C@H](CO)C1
InChIInChI=1S/C21H31NO3/c1-15(11-16-5-4-9-21(2,3)10-8-16)22-13-20(25)17-6-7-19(24)18(12-17)14-23/h4-10,15,18,20,22-25H,11-14H2,1-3H3/t15?,18-,20?/m0/s1
InChIKeyBAJSJUWEJRJISB-VDUSKEEQSA-N
MW345.48 g/mol
LogP3.17
Rot. Bonds7

About (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol

(6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol (PubChem CID 163443281) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name(6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol
PubChem CID163443281
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol
SMILESCC(CC1=CC=CC(C)(C)C=C1)NCC(O)C1=CC=C(O)[C@H](CO)C1
InChIInChI=1S/C21H31NO3/c1-15(11-16-5-4-9-21(2,3)10-8-16)22-13-20(25)17-6-7-19(24)18(12-17)14-23/h4-10,15,18,20,22-25H,11-14H2,1-3H3/t15?,18-,20?/m0/s1
InChIKeyBAJSJUWEJRJISB-VDUSKEEQSA-N
XLogP3.17
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol?
The IUPAC name of (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol (CID 163443281) is (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol?
The canonical SMILES for (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol is CC(CC1=CC=CC(C)(C)C=C1)NCC(O)C1=CC=C(O)[C@H](CO)C1.
What is the InChIKey of (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol?
The InChIKey is BAJSJUWEJRJISB-VDUSKEEQSA-N. The full InChI is InChI=1S/C21H31NO3/c1-15(11-16-5-4-9-21(2,3)10-8-16)22-13-20(25)17-6-7-19(24)18(12-17)14-23/h4-10,15,18,20,22-25H,11-14H2,1-3H3/t15?,18-,20?/m0/s1.
What are the key properties of (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol?
(6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol has a molecular weight of 345.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-[1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propan-2-ylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 163443281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).