(3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde

C20H28O3 — CID 15382196

IUPAC(3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde
SMILESCC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@H]2CC(C)=C(C=O)[C@@H]21
InChIInChI=1S/C20H28O3/c1-13(2)6-5-8-20(4)9-7-15(11-21)19(23)16-10-14(3)17(12-22)18(16)20/h6-7,12,16,18,21H,5,8-11H2,1-4H3/t16-,18+,20-/m0/s1
InChIKeyNTTSLVFCLFHQOQ-HQRMLTQVSA-N
MW316.44 g/mol
LogP3.78
Rot. Bonds5

About (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde

(3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde (PubChem CID 15382196) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde.

Molecular Properties

Compound Name(3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde
PubChem CID15382196
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde
SMILESCC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@H]2CC(C)=C(C=O)[C@@H]21
InChIInChI=1S/C20H28O3/c1-13(2)6-5-8-20(4)9-7-15(11-21)19(23)16-10-14(3)17(12-22)18(16)20/h6-7,12,16,18,21H,5,8-11H2,1-4H3/t16-,18+,20-/m0/s1
InChIKeyNTTSLVFCLFHQOQ-HQRMLTQVSA-N
XLogP3.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde?
The IUPAC name of (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde (CID 15382196) is (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde.
What is the SMILES notation for (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde?
The canonical SMILES for (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde is CC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@H]2CC(C)=C(C=O)[C@@H]21.
What is the InChIKey of (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde?
The InChIKey is NTTSLVFCLFHQOQ-HQRMLTQVSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(2)6-5-8-20(4)9-7-15(11-21)19(23)16-10-14(3)17(12-22)18(16)20/h6-7,12,16,18,21H,5,8-11H2,1-4H3/t16-,18+,20-/m0/s1.
What are the key properties of (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde?
(3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,8aS)-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde is sourced from PubChem (CID 15382196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).