[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

C29H39O9P — CID 91356831

IUPAC[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
SMILESCC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OP(=O)(O)OC[C@H](O)[C@H]2CC(O)C(=O)C2=O)CC1(C)C
InChIInChI=1S/C29H39O9P/c1-7-8-10-18(2)11-9-12-19(3)13-14-22-20(4)26(32)25(16-29(22,5)6)38-39(35,36)37-17-24(31)21-15-23(30)28(34)27(21)33/h7-14,21,23-25,30-31H,15-17H2,1-6H3,(H,35,36)/t21-,23?,24+,25?/m1/s1
InChIKeyHBPBUGYLVCXYQF-DBVFUXSZSA-N
MW562.60 g/mol
LogP4.27
Rot. Bonds11

About [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

[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 (PubChem CID 91356831) has the molecular formula C29H39O9P and a molecular weight of 562.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91356831
Molecular FormulaC29H39O9P
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name[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
SMILESCC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OP(=O)(O)OC[C@H](O)[C@H]2CC(O)C(=O)C2=O)CC1(C)C
InChIInChI=1S/C29H39O9P/c1-7-8-10-18(2)11-9-12-19(3)13-14-22-20(4)26(32)25(16-29(22,5)6)38-39(35,36)37-17-24(31)21-15-23(30)28(34)27(21)33/h7-14,21,23-25,30-31H,15-17H2,1-6H3,(H,35,36)/t21-,23?,24+,25?/m1/s1
InChIKeyHBPBUGYLVCXYQF-DBVFUXSZSA-N
XLogP4.27
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Launch Full Analysis

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
[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-[(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
[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
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
6-hydroxy-3-[(1E,7E,9E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173468396
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6437645
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
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,16,20-tetramethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 11028686
[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate
CID 72650022
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)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] 2-chloro-2-oxoacetate
CID 101208649

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(OP(=O)(O)OC[C@H](O)[C@H]2CC(O)C(=O)C2=O)CC1(C)C.
What is the InChIKey of [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?
The InChIKey is HBPBUGYLVCXYQF-DBVFUXSZSA-N. The full InChI is InChI=1S/C29H39O9P/c1-7-8-10-18(2)11-9-12-19(3)13-14-22-20(4)26(32)25(16-29(22,5)6)38-39(35,36)37-17-24(31)21-15-23(30)28(34)27(21)33/h7-14,21,23-25,30-31H,15-17H2,1-6H3,(H,35,36)/t21-,23?,24+,25?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 562.60 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91356831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).