(1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde

C20H28O2 — CID 10402563

IUPAC(1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde
SMILESC=C1CC/C=C(\C)CC[C@@H]2C(C=O)=C[C@@H](C=C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C20H28O2/c1-13(2)10-16-11-17(12-21)18-9-8-14(3)6-5-7-15(4)19(18)20(16)22/h6,10-12,16,18-20,22H,4-5,7-9H2,1-3H3/b14-6+/t16-,18-,19+,20+/m1/s1
InChIKeyWGIBCPUMAZHVMA-WZSRSYCDSA-N
MW300.44 g/mol
LogP4.38
Rot. Bonds2

About (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde

(1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde (PubChem CID 10402563) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde
PubChem CID10402563
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde
SMILESC=C1CC/C=C(\C)CC[C@@H]2C(C=O)=C[C@@H](C=C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C20H28O2/c1-13(2)10-16-11-17(12-21)18-9-8-14(3)6-5-7-15(4)19(18)20(16)22/h6,10-12,16,18-20,22H,4-5,7-9H2,1-3H3/b14-6+/t16-,18-,19+,20+/m1/s1
InChIKeyWGIBCPUMAZHVMA-WZSRSYCDSA-N
XLogP4.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.38
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'}

Analyze (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-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

7,8-dihydroflabellatene A
CID 44584304
(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
CID 9989621
Cesputularin E
CID 10062665
Isotsaokoin
CID 10397152
Hydroxyacetyldictyolal
CID 23426744
[(1S,2E,5E,8R,9S)-9-[(1R)-1,5-dimethylhex-4-enyl]-2-formyl-8-hydroxy-6-methyl-cyclonona-2,5-dien-1-yl]methyl acetate
CID 118720807
(1S,2E,5E,8R,9S)-9-[(1R)-1,5-dimethylhex-4-enyl]-8-hydroxy-6-methyl-cyclonona-2,5-diene-1,2-dicarbaldehyde
CID 118720810
(4E,6R,11S)-6-hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one
CID 637449
Kikkanol E
CID 10243936
7,8-Dehydronorbotryal
CID 102034774
(3S,3aR,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161276
(3S,3aR,7S,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161278

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde?
The IUPAC name of (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde (CID 10402563) is (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde.
What is the SMILES notation for (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde?
The canonical SMILES for (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde is C=C1CC/C=C(\C)CC[C@@H]2C(C=O)=C[C@@H](C=C(C)C)[C@H](O)[C@@H]12.
What is the InChIKey of (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde?
The InChIKey is WGIBCPUMAZHVMA-WZSRSYCDSA-N. The full InChI is InChI=1S/C20H28O2/c1-13(2)10-16-11-17(12-21)18-9-8-14(3)6-5-7-15(4)19(18)20(16)22/h6,10-12,16,18-20,22H,4-5,7-9H2,1-3H3/b14-6+/t16-,18-,19+,20+/m1/s1.
What are the key properties of (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde?
(1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde has a molecular weight of 300.44 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,7E,11aR)-1-hydroxy-7-methyl-11-methylidene-2-(2-methylprop-1-enyl)-1,2,4a,5,6,9,10,11a-octahydrobenzo[9]annulene-4-carbaldehyde is sourced from PubChem (CID 10402563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).