(1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione

C15H24O4 — CID 102056657

IUPAC(1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione
SMILESCOC(C[C@@H]1CC[C@@H]2CC(=O)CCCC(=O)[C@@H]21)OC
InChIInChI=1S/C15H24O4/c1-18-14(19-2)9-11-7-6-10-8-12(16)4-3-5-13(17)15(10)11/h10-11,14-15H,3-9H2,1-2H3/t10-,11+,15+/m1/s1
InChIKeyFFDXDFOTBJWZFI-ZETOZRRWSA-N
MW268.35 g/mol
LogP2.35
Rot. Bonds4

About (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione

(1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione (PubChem CID 102056657) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione.

Molecular Properties

Compound Name(1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione
PubChem CID102056657
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione
SMILESCOC(C[C@@H]1CC[C@@H]2CC(=O)CCCC(=O)[C@@H]21)OC
InChIInChI=1S/C15H24O4/c1-18-14(19-2)9-11-7-6-10-8-12(16)4-3-5-13(17)15(10)11/h10-11,14-15H,3-9H2,1-2H3/t10-,11+,15+/m1/s1
InChIKeyFFDXDFOTBJWZFI-ZETOZRRWSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione 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

Methyl[2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate
CID 72988237
(3aS,4S,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402683
(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402684
3a-(2,2-Dimethoxyethyl)hexahydro-1,5-pentalenedione
CID 554398
1-[2-(Dimethoxymethyl)-4,4-dimethylcyclopentyl]ethanone
CID 14980058
3-(Dimethoxymethyl)-2-pentylcyclopentan-1-one
CID 22184376
Methyl 2-[3,5-diacetyl-2-(2-methoxy-2-oxoethyl)cyclopentyl]acetate
CID 23331407
2-[2-(2,2-Dimethoxyethyl)-3-oxocyclopentyl]propanoic acid
CID 67422770
2-[(1R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]propanoic acid
CID 67423538
methyl 2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(2-methoxy-2-oxoethyl)cyclopentyl]acetate
CID 70595025
methyl 2-[(1R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate
CID 91377994
methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate
CID 11507016

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione?
The IUPAC name of (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione (CID 102056657) is (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione.
What is the SMILES notation for (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione?
The canonical SMILES for (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione is COC(C[C@@H]1CC[C@@H]2CC(=O)CCCC(=O)[C@@H]21)OC.
What is the InChIKey of (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione?
The InChIKey is FFDXDFOTBJWZFI-ZETOZRRWSA-N. The full InChI is InChI=1S/C15H24O4/c1-18-14(19-2)9-11-7-6-10-8-12(16)4-3-5-13(17)15(10)11/h10-11,14-15H,3-9H2,1-2H3/t10-,11+,15+/m1/s1.
What are the key properties of (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione?
(1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione has a molecular weight of 268.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione is sourced from PubChem (CID 102056657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).