4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione

C17H22O4 — CID 134922571

IUPAC4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione
SMILESCC12CCC3(CC1=CCC1C(=O)CCC(=O)C12)OCCO3
InChIInChI=1S/C17H22O4/c1-16-6-7-17(20-8-9-21-17)10-11(16)2-3-12-13(18)4-5-14(19)15(12)16/h2,12,15H,3-10H2,1H3
InChIKeyVFMHHKPNLKLJLU-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.41
Rot. Bonds

About 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione

4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione (PubChem CID 134922571) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione.

Molecular Properties

Compound Name4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione
PubChem CID134922571
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione
SMILESCC12CCC3(CC1=CCC1C(=O)CCC(=O)C12)OCCO3
InChIInChI=1S/C17H22O4/c1-16-6-7-17(20-8-9-21-17)10-11(16)2-3-12-13(18)4-5-14(19)15(12)16/h2,12,15H,3-10H2,1H3
InChIKeyVFMHHKPNLKLJLU-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione?
The IUPAC name of 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione (CID 134922571) is 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione.
What is the SMILES notation for 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione?
The canonical SMILES for 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione is CC12CCC3(CC1=CCC1C(=O)CCC(=O)C12)OCCO3.
What is the InChIKey of 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione?
The InChIKey is VFMHHKPNLKLJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-16-6-7-17(20-8-9-21-17)10-11(16)2-3-12-13(18)4-5-14(19)15(12)16/h2,12,15H,3-10H2,1H3.
What are the key properties of 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione?
4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione has a molecular weight of 290.36 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'b-methylspiro[1,3-dioxolane-2,7'-2,3,4a,5,6,8,10,10a-octahydrophenanthrene]-1',4'-dione is sourced from PubChem (CID 134922571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).