(4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one

C17H22O3 — CID 135045466

IUPAC(4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one
SMILESC[C@]12CCC3(CC1=CCC1CCC(=O)C=C12)OCCO3
InChIInChI=1S/C17H22O3/c1-16-6-7-17(19-8-9-20-17)11-13(16)4-2-12-3-5-14(18)10-15(12)16/h4,10,12H,2-3,5-9,11H2,1H3/t12?,16-/m0/s1
InChIKeyCXADPRNMXMUCIU-INSVYWFGSA-N
MW274.36 g/mol
LogP3.16
Rot. Bonds

About (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one

(4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one (PubChem CID 135045466) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one.

Molecular Properties

Compound Name(4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one
PubChem CID135045466
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one
SMILESC[C@]12CCC3(CC1=CCC1CCC(=O)C=C12)OCCO3
InChIInChI=1S/C17H22O3/c1-16-6-7-17(19-8-9-20-17)11-13(16)4-2-12-3-5-14(18)10-15(12)16/h4,10,12H,2-3,5-9,11H2,1H3/t12?,16-/m0/s1
InChIKeyCXADPRNMXMUCIU-INSVYWFGSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)
CID 7076399
(4'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10879118
5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
7'a-Methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
CID 13033855
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11817214
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one
CID 13430143
(8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 15158994
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
13-Methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 4680818
(3'aS)-11'b-fluoro-3'a,6'-dimethylspiro[1,3-dioxolane-2,8'-2,4,7,9,10,10a,11,11a-octahydro-1H-cyclopenta[a]anthracene]-3'-one
CID 18635393

Frequently Asked Questions

What is the IUPAC name of (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one?
The IUPAC name of (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one (CID 135045466) is (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one.
What is the SMILES notation for (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one?
The canonical SMILES for (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one is C[C@]12CCC3(CC1=CCC1CCC(=O)C=C12)OCCO3.
What is the InChIKey of (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one?
The InChIKey is CXADPRNMXMUCIU-INSVYWFGSA-N. The full InChI is InChI=1S/C17H22O3/c1-16-6-7-17(19-8-9-20-17)11-13(16)4-2-12-3-5-14(18)10-15(12)16/h4,10,12H,2-3,5-9,11H2,1H3/t12?,16-/m0/s1.
What are the key properties of (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one?
(4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one has a molecular weight of 274.36 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one is sourced from PubChem (CID 135045466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).