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

C17H26O4 — CID 134874981

IUPAC4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol
SMILESCC12CCC3(CC1=CCC1C(O)CCC(O)C12)OCCO3
InChIInChI=1S/C17H26O4/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/h2,12-15,18-19H,3-10H2,1H3
InChIKeyJEHRXQAILDTSTE-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.00
Rot. Bonds

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

4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol (PubChem CID 134874981) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol.

Molecular Properties

Compound Name4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol
PubChem CID134874981
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol
SMILESCC12CCC3(CC1=CCC1C(O)CCC(O)C12)OCCO3
InChIInChI=1S/C17H26O4/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/h2,12-15,18-19H,3-10H2,1H3
InChIKeyJEHRXQAILDTSTE-UHFFFAOYSA-N
XLogP2.00
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
CID 101353098
Estr-5-ene-3,17-dione, 11-hydroxy-, Cyclic Bis(1,2-ethanediyl Acetal), (11beta)-
CID 13339392
(2R,4aS,4bR,7S,10aS)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
CID 44626665
[(4'aS,6'aR,6'aR,6'bR,8'aR,12'aR,14'aS)-2',2',6'a,6'b,9',9',12'a-heptamethylspiro[1,3-dioxolane-2,10'-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene]-4'a-yl]methanol
CID 127031582
(1R,3S,4aS,4bR,7S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol
CID 155565147
(2R,4aR,7S,9S,10aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
CID 46881128
Fumotoshidin arabinoside
CID 101938072
[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 163080222
(2S,4aR,5S,8aR)-1,1,4a-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11347851
(1'S,2'R,10'S,11'S,15'S,17'S)-2',15'-Dimethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,3]dioxolan]-7'-en-17'-ol
CID 70680161
5'-Hydroxy-4a'-methyl-4',4a',4b',5',6',7',8a',9'-octahydro-1'H-spiro[[1,3]dioxolane-2,2'-phenanthren]-8'(3'H)-one
CID 3365551
[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol
CID 13260714

Frequently Asked Questions

What is the IUPAC name of 4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol?
The IUPAC name of 4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol (CID 134874981) is 4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol.
What is the SMILES notation for 4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol?
The canonical SMILES for 4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol is CC12CCC3(CC1=CCC1C(O)CCC(O)C12)OCCO3.
What is the InChIKey of 4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol?
The InChIKey is JEHRXQAILDTSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/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/h2,12-15,18-19H,3-10H2,1H3.
What are the key properties of 4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol?
4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol has a molecular weight of 294.39 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4b-methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol is sourced from PubChem (CID 134874981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).