[(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate

C13H23O7P — CID 11370680

IUPAC[(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate
SMILESCC(C)(O)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O
InChIInChI=1S/C13H23O7P/c1-13(2,16)12(20-21(17,18)19)10-11(15)8-6-4-3-5-7-9-14/h3-8,11-12,14-16H,9-10H2,1-2H3,(H2,17,18,19)/b4-3-,7-5+,8-6-/t11-,12+/m0/s1
InChIKeyNKDHKEKWEPUSGV-FSRKWKIZSA-N
MW322.29 g/mol
LogP0.65
Rot. Bonds9

About [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate

[(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate (PubChem CID 11370680) has the molecular formula C13H23O7P and a molecular weight of 322.29 g/mol. Its IUPAC name is [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate
PubChem CID11370680
Molecular FormulaC13H23O7P
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC Name[(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate
SMILESCC(C)(O)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O
InChIInChI=1S/C13H23O7P/c1-13(2,16)12(20-21(17,18)19)10-11(15)8-6-4-3-5-7-9-14/h3-8,11-12,14-16H,9-10H2,1-2H3,(H2,17,18,19)/b4-3-,7-5+,8-6-/t11-,12+/m0/s1
InChIKeyNKDHKEKWEPUSGV-FSRKWKIZSA-N
XLogP0.65
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3S,4R,6R,7E,9E,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 51528193
sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
CID 171369619
(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 123589468
(2E,4E,6E)-trideca-2,4,6-triene-1,8-diol
CID 10846135
(2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid
CID 162980119
[(2R,3S)-1,3,4-trihydroxy-3-methylbutan-2-yl] dihydrogen phosphate
CID 130248101
methyl 5,10-dihydroxydeca-6,8-dienoate
CID 86109442
2,2-dimethylheptan-3-yl dihydrogen phosphate
CID 151613956
methyl 9-hydroxy-2-methylnona-3,5,7-trienoate
CID 141310266
(2E,4E)-hexa-2,4-diene-1,6-diol
CID 6440316
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
(2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 87107862

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate?
The IUPAC name of [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate (CID 11370680) is [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate?
The canonical SMILES for [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate is CC(C)(O)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O.
What is the InChIKey of [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate?
The InChIKey is NKDHKEKWEPUSGV-FSRKWKIZSA-N. The full InChI is InChI=1S/C13H23O7P/c1-13(2,16)12(20-21(17,18)19)10-11(15)8-6-4-3-5-7-9-14/h3-8,11-12,14-16H,9-10H2,1-2H3,(H2,17,18,19)/b4-3-,7-5+,8-6-/t11-,12+/m0/s1.
What are the key properties of [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate?
[(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate has a molecular weight of 322.29 g/mol, XLogP of 0.65, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6Z,8Z,10E)-2,5,12-trihydroxy-2-methyldodeca-6,8,10-trien-3-yl] dihydrogen phosphate is sourced from PubChem (CID 11370680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).