(3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one

C17H24O3 — CID 15000000

IUPAC(3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one
SMILESC[C@]12CCC3(CC1=CC[C@H]1CC(=O)C[C@@]12C)OCCO3
InChIInChI=1S/C17H24O3/c1-15-5-6-17(19-7-8-20-17)10-13(15)4-3-12-9-14(18)11-16(12,15)2/h4,12H,3,5-11H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyHPGUAXNFTKQJMA-RCBQFDQVSA-N
MW276.38 g/mol
LogP3.24
Rot. Bonds

About (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one

(3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one (PubChem CID 15000000) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one.

Molecular Properties

Compound Name(3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one
PubChem CID15000000
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one
SMILESC[C@]12CCC3(CC1=CC[C@H]1CC(=O)C[C@@]12C)OCCO3
InChIInChI=1S/C17H24O3/c1-15-5-6-17(19-7-8-20-17)10-13(15)4-3-12-9-14(18)11-16(12,15)2/h4,12H,3,5-11H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyHPGUAXNFTKQJMA-RCBQFDQVSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one with MolForge

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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
Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)
CID 7076399
(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
Gon-5-ene-3,11,17-trione, 13-ethyl-, cyclic 3,17-bis(1,2-ethanediyl acetal)
CID 10362854
Estra-5(10),9(11)-dien-3-one, 17-methyl-17-(1-oxopropyl)-, cyclic 3-(1,2-ethanediyl acetal), (17beta)-
CID 11079185
3,3-Ethylenedioxyandrost-5-en-17-one
CID 10758834
Androst-5-ene-3,11,17-trione, Cyclic 3,17-Bis(1,2-ethanediyl acetal)
CID 11101154
7'a-Methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
CID 13033855
(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
(8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 15158994
(8'R,9'S,10'R,13'S,14'S)-6',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 68086706
(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

Frequently Asked Questions

What is the IUPAC name of (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one?
The IUPAC name of (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one (CID 15000000) is (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one.
What is the SMILES notation for (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one?
The canonical SMILES for (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one is C[C@]12CCC3(CC1=CC[C@H]1CC(=O)C[C@@]12C)OCCO3.
What is the InChIKey of (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one?
The InChIKey is HPGUAXNFTKQJMA-RCBQFDQVSA-N. The full InChI is InChI=1S/C17H24O3/c1-15-5-6-17(19-7-8-20-17)10-13(15)4-3-12-9-14(18)11-16(12,15)2/h4,12H,3,5-11H2,1-2H3/t12-,15-,16-/m0/s1.
What are the key properties of (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one?
(3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one has a molecular weight of 276.38 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,9'aS,9'bS)-9'a,9'b-dimethylspiro[1,3-dioxolane-2,7'-3,3a,4,6,8,9-hexahydro-1H-cyclopenta[a]naphthalene]-2'-one is sourced from PubChem (CID 15000000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).