[(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium

C16H31O4+ — CID 163890593

IUPAC[(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium
SMILESCO[C@@H]1[C@H](O)C([OH2+])C[C@@](C)(O)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C16H30O4/c1-10(2)7-6-8-11(3)13-15(20-5)14(18)12(17)9-16(13,4)19/h8,10,12-15,17-19H,6-7,9H2,1-5H3/p+1/b11-8+/t12?,13-,14+,15-,16+/m0/s1
InChIKeyQBEWMUAGZXNWKQ-QOAMRRJPSA-O
MW287.42 g/mol
LogP1.61
Rot. Bonds5

About [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium

[(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium (PubChem CID 163890593) has the molecular formula C16H31O4+ and a molecular weight of 287.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium
PubChem CID163890593
Molecular FormulaC16H31O4+
Molecular Weight287.42 g/mol
Exact Mass287.22
IUPAC Name[(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium
SMILESCO[C@@H]1[C@H](O)C([OH2+])C[C@@](C)(O)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C16H30O4/c1-10(2)7-6-8-11(3)13-15(20-5)14(18)12(17)9-16(13,4)19/h8,10,12-15,17-19H,6-7,9H2,1-5H3/p+1/b11-8+/t12?,13-,14+,15-,16+/m0/s1
InChIKeyQBEWMUAGZXNWKQ-QOAMRRJPSA-O
XLogP1.61
TPSA72.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 142240619
5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 22661148
[7-ethyl-5-methoxy-4-[(E)-6-methylhept-2-en-2-yl]-1-oxaspiro[2.5]octan-6-yl] benzoate
CID 23523045
[(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-(6-methylhept-2-en-2-yl)-1-oxaspiro[2.5]octan-6-yl] benzoate
CID 91349859
3-methoxy-1-(3-methylbutyl)cyclobutan-1-ol
CID 106823575
5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde
CID 173179052
2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
CID 22661153
3,3,5-trimethyl-1-(4-methylpentyl)cyclohexan-1-ol
CID 83157507
(1Z,3E)-3,7-dimethylocta-1,3-dien-1-ol
CID 141062858
[(3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71315304
[10,13-dimethyl-17-[(E)-6-methylhept-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167996248
acetylene;1,1-dimethylcyclohexane;(6S)-6-methoxy-2-methylhept-2-ene
CID 142143232

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium?
The IUPAC name of [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium (CID 163890593) is [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium.
What is the SMILES notation for [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium?
The canonical SMILES for [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium is CO[C@@H]1[C@H](O)C([OH2+])C[C@@](C)(O)[C@H]1/C(C)=C/CCC(C)C.
What is the InChIKey of [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium?
The InChIKey is QBEWMUAGZXNWKQ-QOAMRRJPSA-O. The full InChI is InChI=1S/C16H30O4/c1-10(2)7-6-8-11(3)13-15(20-5)14(18)12(17)9-16(13,4)19/h8,10,12-15,17-19H,6-7,9H2,1-5H3/p+1/b11-8+/t12?,13-,14+,15-,16+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium?
[(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium has a molecular weight of 287.42 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2,5-dihydroxy-3-methoxy-5-methyl-4-[(E)-6-methylhept-2-en-2-yl]cyclohexyl]oxidanium is sourced from PubChem (CID 163890593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).