(3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde

C15H22O — CID 162981325

IUPAC(3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC=C(C=O)CC[C@H]12
InChIInChI=1S/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10,13-14H,1,4-5,7-9H2,2-3H3/t13-,14-,15-/m1/s1
InChIKeyFJLQWQUZCQLZHA-RBSFLKMASA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds2

About (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde

(3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde (PubChem CID 162981325) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde.

Molecular Properties

Compound Name(3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde
PubChem CID162981325
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC=C(C=O)CC[C@H]12
InChIInChI=1S/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10,13-14H,1,4-5,7-9H2,2-3H3/t13-,14-,15-/m1/s1
InChIKeyFJLQWQUZCQLZHA-RBSFLKMASA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isovelleral
CID 37839
(-)-Acorenone
CID 12480741
Npc246622
CID 573024
Isobicyclogermacral
CID 13818876
(3R,3aS,8aS)-8a-methyl-8-oxo-3-propan-2-yl-1,2,3,3a,6,7-hexahydroazulene-5-carbaldehyde
CID 14446658
3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-
CID 6455034
3-Cyclopentene-1-butanal, alpha,2,2,3-tetramethyl-gamma-methylene-
CID 21467047
(1R,3E,7E,11S,12R)-Dolabella-3,7,18-Trien-9-One
CID 49831551
(1R,3aR,8aR)-1-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]-3a,6-dimethyl-1,2,3,7,8,8a-hexahydroazulen-4-one
CID 13943700
6-epi-ophiobolin N
CID 11152858
3-Caren-10-al
CID 572048
Acorenone B
CID 21674978

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde?
The IUPAC name of (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde (CID 162981325) is (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde.
What is the SMILES notation for (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde?
The canonical SMILES for (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde is C=C(C)[C@H]1CC[C@@]2(C)CC=C(C=O)CC[C@H]12.
What is the InChIKey of (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde?
The InChIKey is FJLQWQUZCQLZHA-RBSFLKMASA-N. The full InChI is InChI=1S/C15H22O/c1-11(2)13-7-9-15(3)8-6-12(10-16)4-5-14(13)15/h6,10,13-14H,1,4-5,7-9H2,2-3H3/t13-,14-,15-/m1/s1.
What are the key properties of (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde?
(3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde has a molecular weight of 218.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde is sourced from PubChem (CID 162981325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).