(8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C21H26O3 — CID 163619970

IUPAC(8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC=C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1
InChIInChI=1S/C21H26O3/c1-2-20-9-7-16-15-8-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(20)5-6-19(20)22/h2,7,17-18H,1,3-6,8-13H2/t17-,18+,20+/m1/s1
InChIKeyHNFYBENWXHSMMI-HBFSDRIKSA-N
MW326.44 g/mol
LogP4.10
Rot. Bonds1

About (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 163619970) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID163619970
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC=C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1
InChIInChI=1S/C21H26O3/c1-2-20-9-7-16-15-8-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(20)5-6-19(20)22/h2,7,17-18H,1,3-6,8-13H2/t17-,18+,20+/m1/s1
InChIKeyHNFYBENWXHSMMI-HBFSDRIKSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 163619970) is (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C=C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1.
What is the InChIKey of (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is HNFYBENWXHSMMI-HBFSDRIKSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-20-9-7-16-15-8-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(20)5-6-19(20)22/h2,7,17-18H,1,3-6,8-13H2/t17-,18+,20+/m1/s1.
What are the key properties of (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 326.44 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 163619970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).