(1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol

C19H30O3 — CID 144717053

IUPAC(1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol
SMILESCC1C2CCC3(CO)CCCC=C3C2(C)CCC12OCCO2
InChIInChI=1S/C19H30O3/c1-14-15-6-8-18(13-20)7-4-3-5-16(18)17(15,2)9-10-19(14)21-11-12-22-19/h5,14-15,20H,3-4,6-13H2,1-2H3
InChIKeyJUXBMOFVJVVYFE-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.66
Rot. Bonds1

About (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol

(1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol (PubChem CID 144717053) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol.

Molecular Properties

Compound Name(1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol
PubChem CID144717053
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol
SMILESCC1C2CCC3(CO)CCCC=C3C2(C)CCC12OCCO2
InChIInChI=1S/C19H30O3/c1-14-15-6-8-18(13-20)7-4-3-5-16(18)17(15,2)9-10-19(14)21-11-12-22-19/h5,14-15,20H,3-4,6-13H2,1-2H3
InChIKeyJUXBMOFVJVVYFE-UHFFFAOYSA-N
XLogP3.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11507370
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59301055
8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59826471
(10aS)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70936750
3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene
CID 143680957
(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 135131074
3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane
CID 59301098
2',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydroisoquinoline]-1'-one
CID 135194689
spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-ylmethanol
CID 567532
(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 134486029
(5'aS,6'S,9'aS)-2'-bromo-6',9'a-dimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 134486085
(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 125113752

Frequently Asked Questions

What is the IUPAC name of (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol?
The IUPAC name of (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol (CID 144717053) is (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol.
What is the SMILES notation for (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol?
The canonical SMILES for (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol is CC1C2CCC3(CO)CCCC=C3C2(C)CCC12OCCO2.
What is the InChIKey of (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol?
The InChIKey is JUXBMOFVJVVYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-14-15-6-8-18(13-20)7-4-3-5-16(18)17(15,2)9-10-19(14)21-11-12-22-19/h5,14-15,20H,3-4,6-13H2,1-2H3.
What are the key properties of (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol?
(1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol has a molecular weight of 306.45 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol is sourced from PubChem (CID 144717053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).