[(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol

C19H28O3 — CID 146166968

IUPAC[(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol
SMILESC=C[C@H]1CCC[C@@]2(CO)C3=C(CC[C@H]12)CC1(CC3)OCCO1
InChIInChI=1S/C19H28O3/c1-2-14-4-3-8-18(13-20)16(14)6-5-15-12-19(9-7-17(15)18)21-10-11-22-19/h2,14,16,20H,1,3-13H2/t14-,16+,18-/m0/s1
InChIKeyLSUFYNILBMMLAK-LESCRADOSA-N
MW304.43 g/mol
LogP3.58
Rot. Bonds2

About [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol

[(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol (PubChem CID 146166968) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol.

Molecular Properties

Compound Name[(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol
PubChem CID146166968
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol
SMILESC=C[C@H]1CCC[C@@]2(CO)C3=C(CC[C@H]12)CC1(CC3)OCCO1
InChIInChI=1S/C19H28O3/c1-2-14-4-3-8-18(13-20)16(14)6-5-15-12-19(9-7-17(15)18)21-10-11-22-19/h2,14,16,20H,1,3-13H2/t14-,16+,18-/m0/s1
InChIKeyLSUFYNILBMMLAK-LESCRADOSA-N
XLogP3.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol with MolForge

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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
(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
(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
(4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 163007424
[(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
2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol
CID 11426001
[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol
CID 13260714
1-(1'-Prop-2-enylspiro[1,3-dioxolane-2,7'-bicyclo[2.2.2]oct-5-ene]-2'-yl)pent-4-en-1-ol
CID 74961702
2-(((1S,4aS,8aR)-5,5,8a-trimethyl-2-methylene-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)methyl)-1,3-dioxolane
CID 127054633
4b-Methylspiro[1,2,3,4,4a,5,6,8,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-1,4-diol
CID 134874981
2-[2-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
CID 134970790
(E)-5-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]-3-methylpent-3-en-1-ol
CID 135030185

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol?
The IUPAC name of [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol (CID 146166968) is [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol.
What is the SMILES notation for [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol?
The canonical SMILES for [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol is C=C[C@H]1CCC[C@@]2(CO)C3=C(CC[C@H]12)CC1(CC3)OCCO1.
What is the InChIKey of [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol?
The InChIKey is LSUFYNILBMMLAK-LESCRADOSA-N. The full InChI is InChI=1S/C19H28O3/c1-2-14-4-3-8-18(13-20)16(14)6-5-15-12-19(9-7-17(15)18)21-10-11-22-19/h2,14,16,20H,1,3-13H2/t14-,16+,18-/m0/s1.
What are the key properties of [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol?
[(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol has a molecular weight of 304.43 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aR)-1-ethenylspiro[1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-7,2'-1,3-dioxolane]-4a-yl]methanol is sourced from PubChem (CID 146166968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).