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

C21H28O3 — CID 14152143

IUPAC(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC[C@]12CCC3(C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3
InChIInChI=1S/C21H28O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h3-4,13,15-17H,5-12H2,1-2H3/t15-,16-,17-,19-,20-/m0/s1
InChIKeyOWBQRIBXKXJDJQ-TXTPUJOMSA-N
MW328.45 g/mol
LogP4.04
Rot. Bonds

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

(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 14152143) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID14152143
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC[C@]12CCC3(C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3
InChIInChI=1S/C21H28O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h3-4,13,15-17H,5-12H2,1-2H3/t15-,16-,17-,19-,20-/m0/s1
InChIKeyOWBQRIBXKXJDJQ-TXTPUJOMSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.04
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-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 14152143) is (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one is C[C@]12CCC3(C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)OCCO3.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is OWBQRIBXKXJDJQ-TXTPUJOMSA-N. The full InChI is InChI=1S/C21H28O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h3-4,13,15-17H,5-12H2,1-2H3/t15-,16-,17-,19-,20-/m0/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 328.45 g/mol, XLogP of 4.04, 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-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 14152143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).