(3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde

C15H22O2 — CID 163073067

IUPAC(3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde
SMILESC=C(C)[C@]1(O)CC[C@]2(C)CC=C(C=O)CC[C@H]21
InChIInChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3/t13-,14+,15-/m1/s1
InChIKeyPCZBIBVQEWVBFK-QLFBSQMISA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds2

About (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde

(3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde (PubChem CID 163073067) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde.

Molecular Properties

Compound Name(3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde
PubChem CID163073067
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde
SMILESC=C(C)[C@]1(O)CC[C@]2(C)CC=C(C=O)CC[C@H]21
InChIInChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3/t13-,14+,15-/m1/s1
InChIKeyPCZBIBVQEWVBFK-QLFBSQMISA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde?
The IUPAC name of (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde (CID 163073067) is (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde.
What is the SMILES notation for (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde?
The canonical SMILES for (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde is C=C(C)[C@]1(O)CC[C@]2(C)CC=C(C=O)CC[C@H]21.
What is the InChIKey of (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde?
The InChIKey is PCZBIBVQEWVBFK-QLFBSQMISA-N. The full InChI is InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3/t13-,14+,15-/m1/s1.
What are the key properties of (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde?
(3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde is sourced from PubChem (CID 163073067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).