(2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol

C11H20O4 — CID 91282055

IUPAC(2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol
SMILESCC=C[C@@H](O)[C@H](C)[C@@H](O)C[C@@H]1O[C@H]1CO
InChIInChI=1S/C11H20O4/c1-3-4-8(13)7(2)9(14)5-10-11(6-12)15-10/h3-4,7-14H,5-6H2,1-2H3/t7-,8+,9-,10-,11-/m0/s1
InChIKeyCDQIQMCJJZXSHH-SSRBZLIGSA-N
MW216.28 g/mol
LogP0.07
Rot. Bonds6

About (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol

(2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol (PubChem CID 91282055) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol
PubChem CID91282055
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol
SMILESCC=C[C@@H](O)[C@H](C)[C@@H](O)C[C@@H]1O[C@H]1CO
InChIInChI=1S/C11H20O4/c1-3-4-8(13)7(2)9(14)5-10-11(6-12)15-10/h3-4,7-14H,5-6H2,1-2H3/t7-,8+,9-,10-,11-/m0/s1
InChIKeyCDQIQMCJJZXSHH-SSRBZLIGSA-N
XLogP0.07
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Communiol G
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CID 44583971
(1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol
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CID 73349054
(1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol
CID 12039041
(1S,5R,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol
CID 12039042
(2S,3R,4R)-2-[(E)-4-butoxy-2-methylbut-2-enyl]-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxane-3,4-diol
CID 44287214
(1S,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol
CID 15699878
(1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol
CID 53495506

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol?
The IUPAC name of (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol (CID 91282055) is (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol.
What is the SMILES notation for (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol?
The canonical SMILES for (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol is CC=C[C@@H](O)[C@H](C)[C@@H](O)C[C@@H]1O[C@H]1CO.
What is the InChIKey of (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol?
The InChIKey is CDQIQMCJJZXSHH-SSRBZLIGSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-4-8(13)7(2)9(14)5-10-11(6-12)15-10/h3-4,7-14H,5-6H2,1-2H3/t7-,8+,9-,10-,11-/m0/s1.
What are the key properties of (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol?
(2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol has a molecular weight of 216.28 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol is sourced from PubChem (CID 91282055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).