2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol

C16H26O2 — CID 135045879

IUPAC2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol
SMILESCC(C)(C)O[C@@H]1[C@@H]2[C@H]3[C@H]4CC(C(C)(C)O)[C@@H]([C@H]32)[C@H]41
InChIInChI=1S/C16H26O2/c1-15(2,3)18-14-10-7-6-8(16(4,5)17)11(10)12-9(7)13(12)14/h7-14,17H,6H2,1-5H3/t7-,8?,9+,10+,11-,12+,13-,14+/m1/s1
InChIKeyLRPHIVMZOUDYAG-HJYNVPGASA-N
MW250.38 g/mol
LogP2.70
Rot. Bonds2

About 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol

2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol (PubChem CID 135045879) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol
PubChem CID135045879
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol
SMILESCC(C)(C)O[C@@H]1[C@@H]2[C@H]3[C@H]4CC(C(C)(C)O)[C@@H]([C@H]32)[C@H]41
InChIInChI=1S/C16H26O2/c1-15(2,3)18-14-10-7-6-8(16(4,5)17)11(10)12-9(7)13(12)14/h7-14,17H,6H2,1-5H3/t7-,8?,9+,10+,11-,12+,13-,14+/m1/s1
InChIKeyLRPHIVMZOUDYAG-HJYNVPGASA-N
XLogP2.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol with MolForge

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Related Compounds

7,12-bis[(2-methylpropan-2-yl)oxy]heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane
CID 14220126
(1R,2R,4S,7S)-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]heptan-2-ol
CID 131019242
2-[(1S,2S)-2-methylcyclopropyl]propan-2-ol
CID 167340222
2-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl)propan-2-ol
CID 70032961
9-[[12-[(2-methylpropan-2-yl)oxy]-7-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecanyl]methyl]-9-borabicyclo[3.3.1]nonane
CID 10430477
2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol
CID 85106753
2-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 59653751
9-[(2-methylpropan-2-yl)oxy]-3,4-diazatricyclo[4.2.1.02,5]nona-3,7-diene
CID 86089939
(1R,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
CID 167591584
(1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
CID 98044613
(1R,2R,3S,4R,5R,7R,8R,9R,10R,12R)-pentacyclo[6.4.0.02,5.03,10.04,9]dodecane-7,12-diol
CID 124792530
2-[2-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 139609797

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol?
The IUPAC name of 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol (CID 135045879) is 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol.
What is the SMILES notation for 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol?
The canonical SMILES for 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol is CC(C)(C)O[C@@H]1[C@@H]2[C@H]3[C@H]4CC(C(C)(C)O)[C@@H]([C@H]32)[C@H]41.
What is the InChIKey of 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol?
The InChIKey is LRPHIVMZOUDYAG-HJYNVPGASA-N. The full InChI is InChI=1S/C16H26O2/c1-15(2,3)18-14-10-7-6-8(16(4,5)17)11(10)12-9(7)13(12)14/h7-14,17H,6H2,1-5H3/t7-,8?,9+,10+,11-,12+,13-,14+/m1/s1.
What are the key properties of 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol?
2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol has a molecular weight of 250.38 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S,4R,5S,6S,7S)-5-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]propan-2-ol is sourced from PubChem (CID 135045879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).