1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone

C22H28O3 — CID 121383461

IUPAC1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESCC(=O)C1=CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@]12C
InChIInChI=1S/C22H28O3/c1-14(23)19-5-6-20-18-4-3-15-13-22(24-11-12-25-22)10-8-16(15)17(18)7-9-21(19,20)2/h5,7,18,20H,3-4,6,8-13H2,1-2H3/t18?,20?,21-/m1/s1
InChIKeyQCXRBVPETULABT-DQVLVPHSSA-N
MW340.46 g/mol
LogP4.49
Rot. Bonds1

About 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone

1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (PubChem CID 121383461) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.

Molecular Properties

Compound Name1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
PubChem CID121383461
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESCC(=O)C1=CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@]12C
InChIInChI=1S/C22H28O3/c1-14(23)19-5-6-20-18-4-3-15-13-22(24-11-12-25-22)10-8-16(15)17(18)7-9-21(19,20)2/h5,7,18,20H,3-4,6,8-13H2,1-2H3/t18?,20?,21-/m1/s1
InChIKeyQCXRBVPETULABT-DQVLVPHSSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The IUPAC name of 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (CID 121383461) is 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.
What is the SMILES notation for 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The canonical SMILES for 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is CC(=O)C1=CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@]12C.
What is the InChIKey of 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The InChIKey is QCXRBVPETULABT-DQVLVPHSSA-N. The full InChI is InChI=1S/C22H28O3/c1-14(23)19-5-6-20-18-4-3-15-13-22(24-11-12-25-22)10-8-16(15)17(18)7-9-21(19,20)2/h5,7,18,20H,3-4,6,8-13H2,1-2H3/t18?,20?,21-/m1/s1.
What are the key properties of 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone has a molecular weight of 340.46 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is sourced from PubChem (CID 121383461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).