(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one

C21H30O3 — CID 22827737

IUPAC(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one
SMILESC[C@]12C=CC(=O)CC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H30O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h5,8,14,16-18H,3-4,6-7,9-13H2,1-2H3/t14?,16-,17+,18+,19+,20+/m1/s1
InChIKeyCVKOWPPAEAOLDM-YQSBKNGXSA-N
MW330.47 g/mol
LogP4.12
Rot. Bonds

About (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one

(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one (PubChem CID 22827737) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one.

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one
PubChem CID22827737
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one
SMILESC[C@]12C=CC(=O)CC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H30O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h5,8,14,16-18H,3-4,6-7,9-13H2,1-2H3/t14?,16-,17+,18+,19+,20+/m1/s1
InChIKeyCVKOWPPAEAOLDM-YQSBKNGXSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one (CID 22827737) is (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one.
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one is C[C@]12C=CC(=O)CC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one?
The InChIKey is CVKOWPPAEAOLDM-YQSBKNGXSA-N. The full InChI is InChI=1S/C21H30O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h5,8,14,16-18H,3-4,6-7,9-13H2,1-2H3/t14?,16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one?
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one has a molecular weight of 330.47 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene]-3'-one is sourced from PubChem (CID 22827737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).