(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol

C15H24O — CID 24778006

IUPAC(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol
SMILESC=C1[C@@H](O)CC(C(C)C)=C[C@@H]2[C@@H](C)CC[C@@H]12
InChIInChI=1S/C15H24O/c1-9(2)12-7-14-10(3)5-6-13(14)11(4)15(16)8-12/h7,9-10,13-16H,4-6,8H2,1-3H3/t10-,13-,14+,15-/m0/s1
InChIKeyWFAWAGJRGJHCLR-HPEDKQMDSA-N
MW220.36 g/mol
LogP3.55
Rot. Bonds1

About (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol

(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol (PubChem CID 24778006) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol.

Molecular Properties

Compound Name(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol
PubChem CID24778006
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol
SMILESC=C1[C@@H](O)CC(C(C)C)=C[C@@H]2[C@@H](C)CC[C@@H]12
InChIInChI=1S/C15H24O/c1-9(2)12-7-14-10(3)5-6-13(14)11(4)15(16)8-12/h7,9-10,13-16H,4-6,8H2,1-3H3/t10-,13-,14+,15-/m0/s1
InChIKeyWFAWAGJRGJHCLR-HPEDKQMDSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.55
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

(1R,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
CID 163193328
(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
CID 122210688
(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
CID 12967769
1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
CID 164901566
(1S,6R)-6-methyl-3-propan-2-ylcyclohex-2-en-1-ol
CID 21116256
[(1R,3aS,4S,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl]-methylazanide
CID 163159156
(4S,4aS)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
CID 23426589
(1R,4S,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
CID 10750739
(8S,8aS)-3,8-dimethyl-5-propan-2-yl-6,7,8,8a-tetrahydro-1H-azulen-2-one
CID 11264442
(1S,2R,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 163193673
(1S,2S,4aR,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 162908885
(1R,3aS,4R,7S)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
CID 15560288

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol?
The IUPAC name of (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol (CID 24778006) is (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol.
What is the SMILES notation for (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol?
The canonical SMILES for (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol is C=C1[C@@H](O)CC(C(C)C)=C[C@@H]2[C@@H](C)CC[C@@H]12.
What is the InChIKey of (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol?
The InChIKey is WFAWAGJRGJHCLR-HPEDKQMDSA-N. The full InChI is InChI=1S/C15H24O/c1-9(2)12-7-14-10(3)5-6-13(14)11(4)15(16)8-12/h7,9-10,13-16H,4-6,8H2,1-3H3/t10-,13-,14+,15-/m0/s1.
What are the key properties of (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol?
(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol has a molecular weight of 220.36 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol is sourced from PubChem (CID 24778006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).