(1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol

C14H24O — CID 101243398

IUPAC(1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol
SMILESCC(C)[C@H]1[C@H](O)C=C2CCCCC[C@@]21C
InChIInChI=1S/C14H24O/c1-10(2)13-12(15)9-11-7-5-4-6-8-14(11,13)3/h9-10,12-13,15H,4-8H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyOYQPYGQTRZBAER-RDBSUJKOSA-N
MW208.34 g/mol
LogP3.53
Rot. Bonds1

About (1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol

(1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol (PubChem CID 101243398) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol.

Molecular Properties

Compound Name(1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol
PubChem CID101243398
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol
SMILESCC(C)[C@H]1[C@H](O)C=C2CCCCC[C@@]21C
InChIInChI=1S/C14H24O/c1-10(2)13-12(15)9-11-7-5-4-6-8-14(11,13)3/h9-10,12-13,15H,4-8H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyOYQPYGQTRZBAER-RDBSUJKOSA-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 ≤ 500208.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130149133
(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 176717147
(7S,8R,9S,10R,13S,14S,16R,17R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 10125620
(8R,9S,10R,13S,14S,16S)-16-fluoro-7-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 86591134
(4aR)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130741530
[(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 141339359
7,10,12,13-tetramethyl-17-propan-2-yl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 20707704
8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 11194541
8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene
CID 143187513
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 73120799
[(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol
CID 69493035

Frequently Asked Questions

What is the IUPAC name of (1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol?
The IUPAC name of (1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol (CID 101243398) is (1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol.
What is the SMILES notation for (1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol?
The canonical SMILES for (1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol is CC(C)[C@H]1[C@H](O)C=C2CCCCC[C@@]21C.
What is the InChIKey of (1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol?
The InChIKey is OYQPYGQTRZBAER-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H24O/c1-10(2)13-12(15)9-11-7-5-4-6-8-14(11,13)3/h9-10,12-13,15H,4-8H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of (1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol?
(1R,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol has a molecular weight of 208.34 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,2R,8aR)-8a-methyl-1-propan-2-yl-2,4,5,6,7,8-hexahydro-1H-azulen-2-ol is sourced from PubChem (CID 101243398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).