2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol

C17H32O2 — CID 172994180

IUPAC2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)CC1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H32O2/c1-12(2)8-17(10-18,11-19)9-13-5-6-14-7-15(13)16(14,3)4/h12-15,18-19H,5-11H2,1-4H3/t13?,14-,15-/m0/s1
InChIKeySINDYNGUYZNNSQ-FGRDXJNISA-N
MW268.44 g/mol
LogP3.47
Rot. Bonds6

About 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol

2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 172994180) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol
PubChem CID172994180
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)CC1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H32O2/c1-12(2)8-17(10-18,11-19)9-13-5-6-14-7-15(13)16(14,3)4/h12-15,18-19H,5-11H2,1-4H3/t13?,14-,15-/m0/s1
InChIKeySINDYNGUYZNNSQ-FGRDXJNISA-N
XLogP3.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol (CID 172994180) is 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol is CC(C)CC(CO)(CO)CC1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is SINDYNGUYZNNSQ-FGRDXJNISA-N. The full InChI is InChI=1S/C17H32O2/c1-12(2)8-17(10-18,11-19)9-13-5-6-14-7-15(13)16(14,3)4/h12-15,18-19H,5-11H2,1-4H3/t13?,14-,15-/m0/s1.
What are the key properties of 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol?
2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol has a molecular weight of 268.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 172994180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).