7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C21H38O3 — CID 22983275

IUPAC7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(CCC1OC(C)(C)OC1(C)C)C1CCC2C(O)CCCC12C
InChIInChI=1S/C21H38O3/c1-14(9-12-18-19(2,3)24-20(4,5)23-18)15-10-11-16-17(22)8-7-13-21(15,16)6/h14-18,22H,7-13H2,1-6H3
InChIKeyPVHQLPWVLYDRNO-UHFFFAOYSA-N
MW338.53 g/mol
LogP4.91
Rot. Bonds4

About 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 22983275) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID22983275
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(CCC1OC(C)(C)OC1(C)C)C1CCC2C(O)CCCC12C
InChIInChI=1S/C21H38O3/c1-14(9-12-18-19(2,3)24-20(4,5)23-18)15-10-11-16-17(22)8-7-13-21(15,16)6/h14-18,22H,7-13H2,1-6H3
InChIKeyPVHQLPWVLYDRNO-UHFFFAOYSA-N
XLogP4.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Related Compounds

(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
(5R)-5-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-dimethylhexanoic acid
CID 90797588
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 22121818
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 54555390
(1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57056329
(4R,5S,10R,13R,17R)-17-[(2R,5S,6S)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 162700802
(1R,3aR,4S,7aR)-1-[4-(3-hydroxyphenyl)butan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 70303548
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 118545541
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
(1R,3aR,4S,7aR)-1-[(3R)-hexan-3-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59761037
(3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 11035948

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 22983275) is 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(CCC1OC(C)(C)OC1(C)C)C1CCC2C(O)CCCC12C.
What is the InChIKey of 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is PVHQLPWVLYDRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-14(9-12-18-19(2,3)24-20(4,5)23-18)15-10-11-16-17(22)8-7-13-21(15,16)6/h14-18,22H,7-13H2,1-6H3.
What are the key properties of 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 338.53 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 22983275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).