[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

C26H37O9P — CID 91584972

IUPAC[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
SMILESCC=C(C)C=CC=C(C)C=CC1C(C)=CC(OP(=O)(O)OC[C@H](O)[C@H]2OC(=O)C(O)C2=O)CC1(C)C
InChIInChI=1S/C26H37O9P/c1-7-16(2)9-8-10-17(3)11-12-20-18(4)13-19(14-26(20,5)6)35-36(31,32)33-15-21(27)24-22(28)23(29)25(30)34-24/h7-13,19-21,23-24,27,29H,14-15H2,1-6H3,(H,31,32)/t19?,20?,21-,23?,24+/m0/s1
InChIKeyOPXAJFRQHSCQIN-ANBONQJXSA-N
MW524.55 g/mol
LogP3.72
Rot. Bonds10

About [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

[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 (PubChem CID 91584972) has the molecular formula C26H37O9P and a molecular weight of 524.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91584972
Molecular FormulaC26H37O9P
Molecular Weight524.55 g/mol
Exact Mass524.22
IUPAC Name[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
SMILESCC=C(C)C=CC=C(C)C=CC1C(C)=CC(OP(=O)(O)OC[C@H](O)[C@H]2OC(=O)C(O)C2=O)CC1(C)C
InChIInChI=1S/C26H37O9P/c1-7-16(2)9-8-10-17(3)11-12-20-18(4)13-19(14-26(20,5)6)35-36(31,32)33-15-21(27)24-22(28)23(29)25(30)34-24/h7-13,19-21,23-24,27,29H,14-15H2,1-6H3,(H,31,32)/t19?,20?,21-,23?,24+/m0/s1
InChIKeyOPXAJFRQHSCQIN-ANBONQJXSA-N
XLogP3.72
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(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
(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
CID 90347339
(1R,4R)-4-[(9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
CID 152743344
5-dimethylphosphoryloxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethylphosphoryloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene
CID 59256096
6-hydroxy-3-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexan-1-one
CID 163057519
(2E,4E,6E,8E,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal
CID 5315936
3-methoxy-6-[18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethylcyclohexene
CID 72611010
4-(13,13-dimethoxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol
CID 74835222
[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
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] [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-oxidoethoxy]-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] phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27-heptamethyl-28-(4-oxopentanoyloxy)octacosa-2,6,8,10,12,14,16,18,20,22,26-undecaenoxy]-4-oxobutanoic acid;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate
CID 157337397
5-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
CID 74835220

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=C(C)C=CC=C(C)C=CC1C(C)=CC(OP(=O)(O)OC[C@H](O)[C@H]2OC(=O)C(O)C2=O)CC1(C)C.
What is the InChIKey of [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?
The InChIKey is OPXAJFRQHSCQIN-ANBONQJXSA-N. The full InChI is InChI=1S/C26H37O9P/c1-7-16(2)9-8-10-17(3)11-12-20-18(4)13-19(14-26(20,5)6)35-36(31,32)33-15-21(27)24-22(28)23(29)25(30)34-24/h7-13,19-21,23-24,27,29H,14-15H2,1-6H3,(H,31,32)/t19?,20?,21-,23?,24+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 524.55 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91584972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).