(1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol

C15H26O4 — CID 10923616

IUPAC(1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol
SMILESCC(C)=CC/C=C(\C)[C@H]1[C@H](O)[C@H](O)CC[C@]1(O)CO
InChIInChI=1S/C15H26O4/c1-10(2)5-4-6-11(3)13-14(18)12(17)7-8-15(13,19)9-16/h5-6,12-14,16-19H,4,7-9H2,1-3H3/b11-6+/t12-,13+,14-,15+/m1/s1
InChIKeyMUVKMFBDLJUSSN-UYTUHJIOSA-N
MW270.37 g/mol
LogP1.14
Rot. Bonds4

About (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol

(1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol (PubChem CID 10923616) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol
PubChem CID10923616
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol
SMILESCC(C)=CC/C=C(\C)[C@H]1[C@H](O)[C@H](O)CC[C@]1(O)CO
InChIInChI=1S/C15H26O4/c1-10(2)5-4-6-11(3)13-14(18)12(17)7-8-15(13,19)9-16/h5-6,12-14,16-19H,4,7-9H2,1-3H3/b11-6+/t12-,13+,14-,15+/m1/s1
InChIKeyMUVKMFBDLJUSSN-UYTUHJIOSA-N
XLogP1.14
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 100932205
(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 155291223
(4R,6S)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 86744464
[1-(3-methylbut-2-enyl)cyclohexyl]methanol
CID 121012756
[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854
trans-(1R,2R)-1-(hydroxymethyl)-2-prop-1-en-2-ylcyclopentan-1-ol
CID 131856211
[(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate
CID 15747913
cis-(1S,2S)-2-tert-butyl-1-(hydroxymethyl)cyclopentan-1-ol
CID 171582081
(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[(1S,2R)-2-methylcyclohexyl]oxirane
CID 126580616
(1R,2R,3S,4R)-1-(iodomethyl)-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexane-1,4-diol
CID 139735162
1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
CID 67990675
3,7,11-trimethyldodeca-2,7,10-trien-1-ol
CID 54253361

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol?
The IUPAC name of (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol (CID 10923616) is (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol.
What is the SMILES notation for (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol?
The canonical SMILES for (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol is CC(C)=CC/C=C(\C)[C@H]1[C@H](O)[C@H](O)CC[C@]1(O)CO.
What is the InChIKey of (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol?
The InChIKey is MUVKMFBDLJUSSN-UYTUHJIOSA-N. The full InChI is InChI=1S/C15H26O4/c1-10(2)5-4-6-11(3)13-14(18)12(17)7-8-15(13,19)9-16/h5-6,12-14,16-19H,4,7-9H2,1-3H3/b11-6+/t12-,13+,14-,15+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol?
(1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol has a molecular weight of 270.37 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol is sourced from PubChem (CID 10923616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).