(1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol

C14H22O4 — CID 90682798

IUPAC(1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESC/C=C/C=C/C=C/[C@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h2-7,10-18H,8-9H2,1H3/b3-2+,5-4+,7-6+/t10-,11+,12+,13+,14-/m0/s1
InChIKeyNSRGKZSBLPAZRE-KIAXAYBVSA-N
MW254.33 g/mol
LogP0.39
Rot. Bonds4

About (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 90682798) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID90682798
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESC/C=C/C=C/C=C/[C@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h2-7,10-18H,8-9H2,1H3/b3-2+,5-4+,7-6+/t10-,11+,12+,13+,14-/m0/s1
InChIKeyNSRGKZSBLPAZRE-KIAXAYBVSA-N
XLogP0.39
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 90682798) is (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol is C/C=C/C=C/C=C/[C@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO.
What is the InChIKey of (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is NSRGKZSBLPAZRE-KIAXAYBVSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h2-7,10-18H,8-9H2,1H3/b3-2+,5-4+,7-6+/t10-,11+,12+,13+,14-/m0/s1.
What are the key properties of (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 254.33 g/mol, XLogP of 0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 90682798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).