3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

C22H32O3 — CID 123959831

IUPAC3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESC=CC1CCC2C3CCC(=O)C(CCC4(C)OCCO4)=C3CCC12C
InChIInChI=1S/C22H32O3/c1-4-15-5-7-19-17-6-8-20(23)18(16(17)9-11-21(15,19)2)10-12-22(3)24-13-14-25-22/h4,15,17,19H,1,5-14H2,2-3H3
InChIKeyNZUZMPLUVSCMQO-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.82
Rot. Bonds4

About 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (PubChem CID 123959831) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
PubChem CID123959831
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESC=CC1CCC2C3CCC(=O)C(CCC4(C)OCCO4)=C3CCC12C
InChIInChI=1S/C22H32O3/c1-4-15-5-7-19-17-6-8-20(23)18(16(17)9-11-21(15,19)2)10-12-22(3)24-13-14-25-22/h4,15,17,19H,1,5-14H2,2-3H3
InChIKeyNZUZMPLUVSCMQO-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one 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

10,13-Dimethyl-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2h)-one
CID 567207
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 44263706
(3'E,3'aS,7'aS)-3'-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-2'-one
CID 44448336
3,3-Ethylenedioxyandrost-5-en-17-one
CID 10758834
(13S)-13-Ethyl-11-methylene-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one
CID 169440323
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8R,9S,10R,13S,14S)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 68172945
(5'S,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-5,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one
CID 70563851
1-[(4E,7aS)-4-[2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 44324394
(8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one
CID 57384644
Pregn-5-ene-3,11,20-trione, cyclic 3,20-bis(ethylene acetal)
CID 567373
[(3'S,8'R,9'S,10'R,13'S,14'S)-10',13'-Dimethyl-7'-oxospiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 13916587

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The IUPAC name of 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (CID 123959831) is 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.
What is the SMILES notation for 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The canonical SMILES for 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is C=CC1CCC2C3CCC(=O)C(CCC4(C)OCCO4)=C3CCC12C.
What is the InChIKey of 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The InChIKey is NZUZMPLUVSCMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-4-15-5-7-19-17-6-8-20(23)18(16(17)9-11-21(15,19)2)10-12-22(3)24-13-14-25-22/h4,15,17,19H,1,5-14H2,2-3H3.
What are the key properties of 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one has a molecular weight of 344.50 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 123959831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).