13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C20H28O3 — CID 77399546

IUPAC13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCC12CC=C3C4CCC5(CC4CCC3C1CCC2=O)OCCO5
InChIInChI=1S/C20H28O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,13-14,16-17H,2-5,7-12H2,1H3
InChIKeyAKYSWIYXLWPGLO-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.87
Rot. Bonds

About 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 77399546) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID77399546
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESCC12CC=C3C4CCC5(CC4CCC3C1CCC2=O)OCCO5
InChIInChI=1S/C20H28O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,13-14,16-17H,2-5,7-12H2,1H3
InChIKeyAKYSWIYXLWPGLO-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1'R,5'S,9'S,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 87393646
ethane;(1'R,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 145160695
(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 6546062
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
(10S,13S)-10,13-dimethyl-4-sulfanylidene-1,2,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91928731
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(5S,8S,10S,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-2,17-dione
CID 134933776
(1'R,5'S,9'S,10'S,13'S)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340396
5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340395
(8'S,10'S,13'S,14'S)-10'-hydroxy-4,13'-dimethylspiro[1,3-dioxetane-2,3'-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 90990001
(1'S,5'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 13340397
13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 145160715

Frequently Asked Questions

What is the IUPAC name of 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 77399546) is 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is CC12CC=C3C4CCC5(CC4CCC3C1CCC2=O)OCCO5.
What is the InChIKey of 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is AKYSWIYXLWPGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,13-14,16-17H,2-5,7-12H2,1H3.
What are the key properties of 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 316.44 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methylspiro[1,2,4,5,6,7,8,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 77399546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).