4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one

C18H26O3 — CID 559655

IUPAC4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one
SMILESCC12CCC(=O)CC1CCC1(C)C2=CCCC12OCCO2
InChIInChI=1S/C18H26O3/c1-16-8-6-14(19)12-13(16)5-9-17(2)15(16)4-3-7-18(17)20-10-11-21-18/h4,13H,3,5-12H2,1-2H3
InChIKeyAZFQUZBVLCFFRJ-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.63
Rot. Bonds

About 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one

4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one (PubChem CID 559655) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one.

Molecular Properties

Compound Name4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one
PubChem CID559655
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one
SMILESCC12CCC(=O)CC1CCC1(C)C2=CCCC12OCCO2
InChIInChI=1S/C18H26O3/c1-16-8-6-14(19)12-13(16)5-9-17(2)15(16)4-3-7-18(17)20-10-11-21-18/h4,13H,3,5-12H2,1-2H3
InChIKeyAZFQUZBVLCFFRJ-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one?
The IUPAC name of 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one (CID 559655) is 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one.
What is the SMILES notation for 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one?
The canonical SMILES for 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one is CC12CCC(=O)CC1CCC1(C)C2=CCCC12OCCO2.
What is the InChIKey of 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one?
The InChIKey is AZFQUZBVLCFFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-16-8-6-14(19)12-13(16)5-9-17(2)15(16)4-3-7-18(17)20-10-11-21-18/h4,13H,3,5-12H2,1-2H3.
What are the key properties of 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one?
4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one has a molecular weight of 290.40 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,8a-dimethylspiro[1,3,4,6,7,9,10,10a-octahydrophenanthrene-8,2'-1,3-dioxolane]-2-one is sourced from PubChem (CID 559655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).