(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol

C10H20O4 — CID 100915935

IUPAC(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
SMILESCC(O)(CO)[C@H]1CC[C@](C)(O)[C@@H](O)C1
InChIInChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9-,10?/m0/s1
InChIKeyQEFNQQRVZDFDIJ-LUWJYHRHSA-N
MW204.27 g/mol
LogP-0.36
Rot. Bonds2

About (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol

(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol (PubChem CID 100915935) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
PubChem CID100915935
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
SMILESCC(O)(CO)[C@H]1CC[C@](C)(O)[C@@H](O)C1
InChIInChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9-,10?/m0/s1
InChIKeyQEFNQQRVZDFDIJ-LUWJYHRHSA-N
XLogP-0.36
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol?
The IUPAC name of (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol (CID 100915935) is (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol is CC(O)(CO)[C@H]1CC[C@](C)(O)[C@@H](O)C1.
What is the InChIKey of (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol?
The InChIKey is QEFNQQRVZDFDIJ-LUWJYHRHSA-N. The full InChI is InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9-,10?/m0/s1.
What are the key properties of (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol?
(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol has a molecular weight of 204.27 g/mol, XLogP of -0.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol is sourced from PubChem (CID 100915935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).