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

C21H30O3 — CID 19578985

IUPAC(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC[C@]12CCC3(CC1=CCC1C2CC[C@]2(C)C(=O)CCC12)OCCO3
InChIInChI=1S/C21H30O3/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/h3,15-17H,4-13H2,1-2H3/t15?,16?,17?,19-,20-/m0/s1
InChIKeyUSGKSIJYOHEDEV-GTSVPISWSA-N
MW330.47 g/mol
LogP4.26
Rot. Bonds

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

(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 19578985) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID19578985
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC[C@]12CCC3(CC1=CCC1C2CC[C@]2(C)C(=O)CCC12)OCCO3
InChIInChI=1S/C21H30O3/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/h3,15-17H,4-13H2,1-2H3/t15?,16?,17?,19-,20-/m0/s1
InChIKeyUSGKSIJYOHEDEV-GTSVPISWSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 19578985) is (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is C[C@]12CCC3(CC1=CCC1C2CC[C@]2(C)C(=O)CCC12)OCCO3.
What is the InChIKey of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is USGKSIJYOHEDEV-GTSVPISWSA-N. The full InChI is InChI=1S/C21H30O3/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/h3,15-17H,4-13H2,1-2H3/t15?,16?,17?,19-,20-/m0/s1.
What are the key properties of (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 330.47 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 19578985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).