(8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one

C21H30O3 — CID 15292916

IUPAC(8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one
SMILESCC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CCC21OCCO1
InChIInChI=1S/C21H30O3/c1-2-20-13-18(22)19-15-6-4-3-5-14(15)7-8-16(19)17(20)9-10-21(20)23-11-12-24-21/h5,15-17,19H,2-4,6-13H2,1H3/t15-,16-,17-,19+,20-/m0/s1
InChIKeyJWVLRQIKOHQINI-CAVMOMJPSA-N
MW330.47 g/mol
LogP4.26
Rot. Bonds1

About (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one

(8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one (PubChem CID 15292916) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one
PubChem CID15292916
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one
SMILESCC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CCC21OCCO1
InChIInChI=1S/C21H30O3/c1-2-20-13-18(22)19-15-6-4-3-5-14(15)7-8-16(19)17(20)9-10-21(20)23-11-12-24-21/h5,15-17,19H,2-4,6-13H2,1H3/t15-,16-,17-,19+,20-/m0/s1
InChIKeyJWVLRQIKOHQINI-CAVMOMJPSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one?
The IUPAC name of (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one (CID 15292916) is (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one is CC[C@]12CC(=O)[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CCC21OCCO1.
What is the InChIKey of (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one?
The InChIKey is JWVLRQIKOHQINI-CAVMOMJPSA-N. The full InChI is InChI=1S/C21H30O3/c1-2-20-13-18(22)19-15-6-4-3-5-14(15)7-8-16(19)17(20)9-10-21(20)23-11-12-24-21/h5,15-17,19H,2-4,6-13H2,1H3/t15-,16-,17-,19+,20-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one?
(8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one has a molecular weight of 330.47 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-13-ethylspiro[1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-11-one is sourced from PubChem (CID 15292916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).