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

C16H26O — CID 163000214

IUPAC(1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol
SMILESC=C1[C@@H]2[C@H](C(C)=CC[C@H]1C(C)C)[C@@H](O)C[C@@H]2C
InChIInChI=1S/C16H26O/c1-9(2)13-7-6-10(3)16-14(17)8-11(4)15(16)12(13)5/h6,9,11,13-17H,5,7-8H2,1-4H3/t11-,13-,14-,15+,16+/m0/s1
InChIKeyBHSXLKWHFWXXQE-AFHWFKKNSA-N
MW234.38 g/mol
LogP3.80
Rot. Bonds1

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

(1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol (PubChem CID 163000214) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol.

Molecular Properties

Compound Name(1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol
PubChem CID163000214
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol
SMILESC=C1[C@@H]2[C@H](C(C)=CC[C@H]1C(C)C)[C@@H](O)C[C@@H]2C
InChIInChI=1S/C16H26O/c1-9(2)13-7-6-10(3)16-14(17)8-11(4)15(16)12(13)5/h6,9,11,13-17H,5,7-8H2,1-4H3/t11-,13-,14-,15+,16+/m0/s1
InChIKeyBHSXLKWHFWXXQE-AFHWFKKNSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol?
The IUPAC name of (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol (CID 163000214) is (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol.
What is the SMILES notation for (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol?
The canonical SMILES for (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol is C=C1[C@@H]2[C@H](C(C)=CC[C@H]1C(C)C)[C@@H](O)C[C@@H]2C.
What is the InChIKey of (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol?
The InChIKey is BHSXLKWHFWXXQE-AFHWFKKNSA-N. The full InChI is InChI=1S/C16H26O/c1-9(2)13-7-6-10(3)16-14(17)8-11(4)15(16)12(13)5/h6,9,11,13-17H,5,7-8H2,1-4H3/t11-,13-,14-,15+,16+/m0/s1.
What are the key properties of (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol?
(1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol has a molecular weight of 234.38 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,5S,8aR)-3,8-dimethyl-4-methylidene-5-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-1-ol is sourced from PubChem (CID 163000214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).