[(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol

C23H40O3 — CID 130231463

IUPAC[(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol
SMILESCC[C@@H]1[C@@H]([C@@]2(C)CC[C@H](C)C[C@@H]2CO)CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C23H40O3/c1-5-18-19(21(3)9-6-16(2)14-17(21)15-24)7-10-22(4)20(18)8-11-23(22)25-12-13-26-23/h16-20,24H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyXXFACJYHGLGXQL-FYYUJBKDSA-N
MW364.57 g/mol
LogP5.02
Rot. Bonds3

About [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol

[(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol (PubChem CID 130231463) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol
PubChem CID130231463
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name[(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol
SMILESCC[C@@H]1[C@@H]([C@@]2(C)CC[C@H](C)C[C@@H]2CO)CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C23H40O3/c1-5-18-19(21(3)9-6-16(2)14-17(21)15-24)7-10-22(4)20(18)8-11-23(22)25-12-13-26-23/h16-20,24H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyXXFACJYHGLGXQL-FYYUJBKDSA-N
XLogP5.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol with MolForge

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Related Compounds

[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl] acetate
CID 58103742
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
CID 90423477
(1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
CID 118696512
[(1S,2R,5S)-2-[(1R,3aS,4S,5S,7aR)-4-(hydroxymethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-2,5-dimethylcyclohexyl]methanol
CID 158187297
[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2R,4S)-1,4-dimethyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 118969603
CID 10025152
CID 10025152
[(3'aR,4'R,5'R,7'aS)-5'-[(1S,2S,4S)-2-(2-hydroxyethyl)-1-methyl-4-sulfanyloxycyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 118974769
[(3'aS,4'R,7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]methanol
CID 101215453
CID 166581515
CID 166581515
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(3S,5S,8R,9S,10S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]
CID 121369478

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol?
The IUPAC name of [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol (CID 130231463) is [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol.
What is the SMILES notation for [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol?
The canonical SMILES for [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol is CC[C@@H]1[C@@H]([C@@]2(C)CC[C@H](C)C[C@@H]2CO)CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol?
The InChIKey is XXFACJYHGLGXQL-FYYUJBKDSA-N. The full InChI is InChI=1S/C23H40O3/c1-5-18-19(21(3)9-6-16(2)14-17(21)15-24)7-10-22(4)20(18)8-11-23(22)25-12-13-26-23/h16-20,24H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol?
[(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol has a molecular weight of 364.57 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexyl]methanol is sourced from PubChem (CID 130231463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).