(3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol

C14H24O — CID 11052868

IUPAC(3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol
SMILESCC1=CCC(C)(C)C[C@]2(O)[C@@H]1CC[C@@H]2C
InChIInChI=1S/C14H24O/c1-10-7-8-13(3,4)9-14(15)11(2)5-6-12(10)14/h7,11-12,15H,5-6,8-9H2,1-4H3/t11-,12+,14+/m0/s1
InChIKeyAGRHRJGQAGGMMQ-OUCADQQQSA-N
MW208.34 g/mol
LogP3.53
Rot. Bonds

About (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol

(3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol (PubChem CID 11052868) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol.

Molecular Properties

Compound Name(3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol
PubChem CID11052868
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol
SMILESCC1=CCC(C)(C)C[C@]2(O)[C@@H]1CC[C@@H]2C
InChIInChI=1S/C14H24O/c1-10-7-8-13(3,4)9-14(15)11(2)5-6-12(10)14/h7,11-12,15H,5-6,8-9H2,1-4H3/t11-,12+,14+/m0/s1
InChIKeyAGRHRJGQAGGMMQ-OUCADQQQSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
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

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(1S,2S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
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CID 1201552
propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
CID 67218541
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CID 91228536
4,7-dimethyl-1-propan-2-yl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-ol
CID 162899785
(1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one
CID 177495831
(2R,4S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-4-ol
CID 5315464
(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde
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1,6,7-trimethylcycloheptene
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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol?
The IUPAC name of (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol (CID 11052868) is (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol.
What is the SMILES notation for (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol?
The canonical SMILES for (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol is CC1=CCC(C)(C)C[C@]2(O)[C@@H]1CC[C@@H]2C.
What is the InChIKey of (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol?
The InChIKey is AGRHRJGQAGGMMQ-OUCADQQQSA-N. The full InChI is InChI=1S/C14H24O/c1-10-7-8-13(3,4)9-14(15)11(2)5-6-12(10)14/h7,11-12,15H,5-6,8-9H2,1-4H3/t11-,12+,14+/m0/s1.
What are the key properties of (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol?
(3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol has a molecular weight of 208.34 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol is sourced from PubChem (CID 11052868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).