(1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol

C14H24O — CID 136913170

IUPAC(1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol
SMILES[2H][C@H]1C[C@H](C(C)C)[C@@]2(C)CCCC=CC12O
InChIInChI=1S/C14H24O/c1-11(2)12-7-10-14(15)9-6-4-5-8-13(12,14)3/h6,9,11-12,15H,4-5,7-8,10H2,1-3H3/t12-,13-,14?/m1/s1/i10D/t10-,12+,13+,14?/m0
InChIKeyXJDILHQTHPTNSM-RXQYQJTMSA-N
MW209.35 g/mol
LogP3.53
Rot. Bonds1

About (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol

(1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol (PubChem CID 136913170) has the molecular formula C14H24O and a molecular weight of 209.35 g/mol. Its IUPAC name is (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol.

Molecular Properties

Compound Name(1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol
PubChem CID136913170
Molecular FormulaC14H24O
Molecular Weight209.35 g/mol
Exact Mass209.19
IUPAC Name(1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol
SMILES[2H][C@H]1C[C@H](C(C)C)[C@@]2(C)CCCC=CC12O
InChIInChI=1S/C14H24O/c1-11(2)12-7-10-14(15)9-6-4-5-8-13(12,14)3/h6,9,11-12,15H,4-5,7-8,10H2,1-3H3/t12-,13-,14?/m1/s1/i10D/t10-,12+,13+,14?/m0
InChIKeyXJDILHQTHPTNSM-RXQYQJTMSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-methyl-6-propan-2-ylcyclohex-2-en-1-ol
CID 141289275
cis-(1R,2R)-1-methyl-2-propan-2-ylcyclopentan-1-ol
CID 158874958
1,1-dimethyl-2-propan-2-ylcyclopentane
CID 23384810
1-(3-methylbutan-2-yl)cyclohex-2-en-1-ol
CID 126999290
(4R)-2,2-ditert-butyl-4-propan-2-yl-1-oxa-2-silaspiro[4.5]dec-6-ene
CID 11823011
S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
CID 101224631
1-(1-adamantyl)cyclohex-2-en-1-ol
CID 11746527
(3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol
CID 11020970
1-pentan-2-ylcyclohex-2-en-1-ol
CID 107892794
(1S,2S,3R)-1,2-dimethyl-2-(methylamino)-3-propan-2-ylcyclopentan-1-ol
CID 7106968
1-hydroxy-2-propan-2-ylcyclopentane-1-carbonitrile
CID 45095912
(1Z)-6,6,9,9-tetramethylcyclododecene
CID 5462910

Frequently Asked Questions

What is the IUPAC name of (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol?
The IUPAC name of (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol (CID 136913170) is (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol.
What is the SMILES notation for (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol?
The canonical SMILES for (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol is [2H][C@H]1C[C@H](C(C)C)[C@@]2(C)CCCC=CC12O.
What is the InChIKey of (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol?
The InChIKey is XJDILHQTHPTNSM-RXQYQJTMSA-N. The full InChI is InChI=1S/C14H24O/c1-11(2)12-7-10-14(15)9-6-4-5-8-13(12,14)3/h6,9,11-12,15H,4-5,7-8,10H2,1-3H3/t12-,13-,14?/m1/s1/i10D/t10-,12+,13+,14?/m0.
What are the key properties of (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol?
(1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol has a molecular weight of 209.35 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol is sourced from PubChem (CID 136913170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).