3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol

C13H26O4 — CID 66601164

IUPAC3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol
SMILESCC(C)[C@@H]1CC[C@@](C)(OCC(O)CO)C[C@H]1O
InChIInChI=1S/C13H26O4/c1-9(2)11-4-5-13(3,6-12(11)16)17-8-10(15)7-14/h9-12,14-16H,4-8H2,1-3H3/t10?,11-,12+,13+/m0/s1
InChIKeyCXTLVGSCSFZWHQ-FJAVPRTDSA-N
MW246.35 g/mol
LogP0.93
Rot. Bonds5

About 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol

3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol (PubChem CID 66601164) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol
PubChem CID66601164
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol
SMILESCC(C)[C@@H]1CC[C@@](C)(OCC(O)CO)C[C@H]1O
InChIInChI=1S/C13H26O4/c1-9(2)11-4-5-13(3,6-12(11)16)17-8-10(15)7-14/h9-12,14-16H,4-8H2,1-3H3/t10?,11-,12+,13+/m0/s1
InChIKeyCXTLVGSCSFZWHQ-FJAVPRTDSA-N
XLogP0.93
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol?
The IUPAC name of 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol (CID 66601164) is 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol?
The canonical SMILES for 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol is CC(C)[C@@H]1CC[C@@](C)(OCC(O)CO)C[C@H]1O.
What is the InChIKey of 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol?
The InChIKey is CXTLVGSCSFZWHQ-FJAVPRTDSA-N. The full InChI is InChI=1S/C13H26O4/c1-9(2)11-4-5-13(3,6-12(11)16)17-8-10(15)7-14/h9-12,14-16H,4-8H2,1-3H3/t10?,11-,12+,13+/m0/s1.
What are the key properties of 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol?
3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol has a molecular weight of 246.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol is sourced from PubChem (CID 66601164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).