[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate

C24H33O10P — CID 91365495

IUPAC[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate
SMILESCCC=CC=C(C)C=CC1=C(C)C(=O)C(OP(=O)(O)OC[C@H](O)[C@H]2OC(=O)C(O)C2=O)CC1(C)C
InChIInChI=1S/C24H33O10P/c1-6-7-8-9-14(2)10-11-16-15(3)19(26)18(12-24(16,4)5)34-35(30,31)32-13-17(25)22-20(27)21(28)23(29)33-22/h7-11,17-18,21-22,25,28H,6,12-13H2,1-5H3,(H,30,31)/t17-,18?,21?,22+/m0/s1
InChIKeyVARANNCTTYKFOP-UKLGZHLBSA-N
MW512.49 g/mol
LogP2.49
Rot. Bonds10

About [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate

[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate (PubChem CID 91365495) has the molecular formula C24H33O10P and a molecular weight of 512.49 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate
PubChem CID91365495
Molecular FormulaC24H33O10P
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate
SMILESCCC=CC=C(C)C=CC1=C(C)C(=O)C(OP(=O)(O)OC[C@H](O)[C@H]2OC(=O)C(O)C2=O)CC1(C)C
InChIInChI=1S/C24H33O10P/c1-6-7-8-9-14(2)10-11-16-15(3)19(26)18(12-24(16,4)5)34-35(30,31)32-13-17(25)22-20(27)21(28)23(29)33-22/h7-11,17-18,21-22,25,28H,6,12-13H2,1-5H3,(H,30,31)/t17-,18?,21?,22+/m0/s1
InChIKeyVARANNCTTYKFOP-UKLGZHLBSA-N
XLogP2.49
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-methylidene-2H-furan-2-yl]-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hydrogen phosphate
CID 58758155
[4-(3,7-dimethylundeca-1,3,5,7,9-pentaenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2R)-2-hydroxy-2-[(1R)-4-hydroxy-2,3-dioxocyclopentyl]ethyl] hydrogen phosphate
CID 91356831
1-O-[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-(3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohex-3-en-1-yl] butanedioate
CID 91206754
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 59641638
[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethylcyclohex-2-en-1-yl] [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] hydrogen phosphate
CID 91584972
5-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethoxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 10396011
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] dimethyl phosphate
CID 10350444
1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate
CID 58758161
3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one
CID 89318616
2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethoxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyacetic acid
CID 146341479
1-O-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate
CID 59389700
[(2R)-4-benzoyloxy-2-[(1S)-2-[2-cyanoethoxy-[4-(3,7-dimethylnona-1,3,5,7-tetraenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxyphosphoryl]oxy-1-hydroxyethyl]-5-oxo-2H-furan-3-yl] benzoate
CID 90855747

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate (CID 91365495) is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate is CCC=CC=C(C)C=CC1=C(C)C(=O)C(OP(=O)(O)OC[C@H](O)[C@H]2OC(=O)C(O)C2=O)CC1(C)C.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate?
The InChIKey is VARANNCTTYKFOP-UKLGZHLBSA-N. The full InChI is InChI=1S/C24H33O10P/c1-6-7-8-9-14(2)10-11-16-15(3)19(26)18(12-24(16,4)5)34-35(30,31)32-13-17(25)22-20(27)21(28)23(29)33-22/h7-11,17-18,21-22,25,28H,6,12-13H2,1-5H3,(H,30,31)/t17-,18?,21?,22+/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate?
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate has a molecular weight of 512.49 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] [3,5,5-trimethyl-4-(3-methylocta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] hydrogen phosphate is sourced from PubChem (CID 91365495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).