(8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C20H24O3 — CID 57001822

IUPAC(8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC1CC2=C3C=C[C@@H]4C(=O)CC[C@H]4[C@@H]3CCC2=CC12OCCO2
InChIInChI=1S/C20H24O3/c1-12-10-18-13(11-20(12)22-8-9-23-20)2-3-14-15-6-7-19(21)17(15)5-4-16(14)18/h4-5,11-12,14-15,17H,2-3,6-10H2,1H3/t12?,14-,15-,17-/m0/s1
InChIKeyLBQIOHSYRHVJRI-KVWIOTKGSA-N
MW312.41 g/mol
LogP3.57
Rot. Bonds

About (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 57001822) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID57001822
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC1CC2=C3C=C[C@@H]4C(=O)CC[C@H]4[C@@H]3CCC2=CC12OCCO2
InChIInChI=1S/C20H24O3/c1-12-10-18-13(11-20(12)22-8-9-23-20)2-3-14-15-6-7-19(21)17(15)5-4-16(14)18/h4-5,11-12,14-15,17H,2-3,6-10H2,1H3/t12?,14-,15-,17-/m0/s1
InChIKeyLBQIOHSYRHVJRI-KVWIOTKGSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 57001822) is (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one is CC1CC2=C3C=C[C@@H]4C(=O)CC[C@H]4[C@@H]3CCC2=CC12OCCO2.
What is the InChIKey of (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is LBQIOHSYRHVJRI-KVWIOTKGSA-N. The full InChI is InChI=1S/C20H24O3/c1-12-10-18-13(11-20(12)22-8-9-23-20)2-3-14-15-6-7-19(21)17(15)5-4-16(14)18/h4-5,11-12,14-15,17H,2-3,6-10H2,1H3/t12?,14-,15-,17-/m0/s1.
What are the key properties of (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 312.41 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,13'S,14'S)-2'-methylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 57001822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).