(1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde

C20H30O4 — CID 10711795

IUPAC(1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde
SMILESCC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@H]2C[C@@](C)(O)[C@@H](C=O)[C@@H]21
InChIInChI=1S/C20H30O4/c1-13(2)6-5-8-19(3)9-7-14(11-21)18(23)15-10-20(4,24)16(12-22)17(15)19/h6-7,12,15-17,21,24H,5,8-11H2,1-4H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyOIIBXRHGXUTSIZ-VBYALHQYSA-N
MW334.46 g/mol
LogP2.83
Rot. Bonds5

About (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde

(1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde (PubChem CID 10711795) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde
PubChem CID10711795
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde
SMILESCC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@H]2C[C@@](C)(O)[C@@H](C=O)[C@@H]21
InChIInChI=1S/C20H30O4/c1-13(2)6-5-8-19(3)9-7-14(11-21)18(23)15-10-20(4,24)16(12-22)17(15)19/h6-7,12,15-17,21,24H,5,8-11H2,1-4H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyOIIBXRHGXUTSIZ-VBYALHQYSA-N
XLogP2.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde?
The IUPAC name of (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde (CID 10711795) is (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde.
What is the SMILES notation for (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde?
The canonical SMILES for (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde is CC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@H]2C[C@@](C)(O)[C@@H](C=O)[C@@H]21.
What is the InChIKey of (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde?
The InChIKey is OIIBXRHGXUTSIZ-VBYALHQYSA-N. The full InChI is InChI=1S/C20H30O4/c1-13(2)6-5-8-19(3)9-7-14(11-21)18(23)15-10-20(4,24)16(12-22)17(15)19/h6-7,12,15-17,21,24H,5,8-11H2,1-4H3/t15-,16-,17+,19-,20+/m0/s1.
What are the key properties of (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde?
(1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde has a molecular weight of 334.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde is sourced from PubChem (CID 10711795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).