2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate

C28H34O5 — CID 91204508

IUPAC2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate
SMILESO=C(OCC[C@]12CCC3C4=C(CCC3C1CCC2=O)CC1(CC4)OCCO1)c1ccccc1
InChIInChI=1S/C28H34O5/c29-25-9-8-24-23-7-6-20-18-28(32-16-17-33-28)13-11-21(20)22(23)10-12-27(24,25)14-15-31-26(30)19-4-2-1-3-5-19/h1-5,22-24H,6-18H2/t22?,23?,24?,27-/m1/s1
InChIKeyKEPOBVSFHDATOE-REXMHCTCSA-N
MW450.58 g/mol
LogP5.24
Rot. Bonds4

About 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate

2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate (PubChem CID 91204508) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate
PubChem CID91204508
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate
SMILESO=C(OCC[C@]12CCC3C4=C(CCC3C1CCC2=O)CC1(CC4)OCCO1)c1ccccc1
InChIInChI=1S/C28H34O5/c29-25-9-8-24-23-7-6-20-18-28(32-16-17-33-28)13-11-21(20)22(23)10-12-27(24,25)14-15-31-26(30)19-4-2-1-3-5-19/h1-5,22-24H,6-18H2/t22?,23?,24?,27-/m1/s1
InChIKeyKEPOBVSFHDATOE-REXMHCTCSA-N
XLogP5.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate with MolForge

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Related Compounds

(8'R,9'S,13'S,14'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15160283
(8'S,9'S,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-16'-carbaldehyde
CID 90800799
[(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate
CID 54771449
2-(2-methyl-5-oxo-1-prop-2-enylcyclopentyl)ethyl benzoate
CID 139984002
1,4-dioxa-8-azaspiro[4.5]decan-8-yl benzoate
CID 126455167
(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol
CID 70893519
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
2-(3-methylbut-3-enyl)benzotriazole;(8S,9R,13R,14R)-13-methyl-3-(3-methylbut-3-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;4-methylpent-3-enyl benzoate
CID 162017318
(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
2-[(4R)-4-methyl-2-oxo-3H-chromen-4-yl]ethyl benzoate
CID 146167142
(2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate
CID 571429
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507

Frequently Asked Questions

What is the IUPAC name of 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate?
The IUPAC name of 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate (CID 91204508) is 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate.
What is the SMILES notation for 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate?
The canonical SMILES for 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate is O=C(OCC[C@]12CCC3C4=C(CCC3C1CCC2=O)CC1(CC4)OCCO1)c1ccccc1.
What is the InChIKey of 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate?
The InChIKey is KEPOBVSFHDATOE-REXMHCTCSA-N. The full InChI is InChI=1S/C28H34O5/c29-25-9-8-24-23-7-6-20-18-28(32-16-17-33-28)13-11-21(20)22(23)10-12-27(24,25)14-15-31-26(30)19-4-2-1-3-5-19/h1-5,22-24H,6-18H2/t22?,23?,24?,27-/m1/s1.
What are the key properties of 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate?
2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate has a molecular weight of 450.58 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate is sourced from PubChem (CID 91204508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).