(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde

C15H24O2 — CID 42638975

IUPAC(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)CCC(C=O)=CC[C@H]12
InChIInChI=1S/C15H24O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,10,12-13,17H,5-9H2,1-3H3/t12-,13-,15-/m1/s1
InChIKeyAHLZXJMYBAUIEQ-UMVBOHGHSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds2

About (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde

(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde (PubChem CID 42638975) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde.

Molecular Properties

Compound Name(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde
PubChem CID42638975
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)CCC(C=O)=CC[C@H]12
InChIInChI=1S/C15H24O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,10,12-13,17H,5-9H2,1-3H3/t12-,13-,15-/m1/s1
InChIKeyAHLZXJMYBAUIEQ-UMVBOHGHSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde?
The IUPAC name of (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde (CID 42638975) is (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde.
What is the SMILES notation for (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde?
The canonical SMILES for (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde is CC(C)(O)[C@@H]1CC[C@@]2(C)CCC(C=O)=CC[C@H]12.
What is the InChIKey of (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde?
The InChIKey is AHLZXJMYBAUIEQ-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H24O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,10,12-13,17H,5-9H2,1-3H3/t12-,13-,15-/m1/s1.
What are the key properties of (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde?
(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde has a molecular weight of 236.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carbaldehyde is sourced from PubChem (CID 42638975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).