[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate

C27H30O18P4 — CID 158118124

IUPAC[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](C)CC4O)ccc23)c(C)c1
InChIInChI=1S/C27H30O18P4/c1-15-10-18(38-3)5-8-20(15)27-21-7-4-17(28)12-24(21)41-25-13-19(6-9-22(25)27)42-47(32,33)44-49(36,37)45-48(34,35)43-46(30,31)39-14-26-23(29)11-16(2)40-26/h4-10,12-13,16,23,26,29H,11,14H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t16-,23?,26+/m0/s1
InChIKeyIKZGWUIIYQGVPU-XFLIYGDASA-N
MW766.42 g/mol
LogP5.27
Rot. Bonds13

About [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate

[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate (PubChem CID 158118124) has the molecular formula C27H30O18P4 and a molecular weight of 766.42 g/mol. Its IUPAC name is [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate
PubChem CID158118124
Molecular FormulaC27H30O18P4
Molecular Weight766.42 g/mol
Exact Mass766.04
IUPAC Name[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate
SMILESCOc1ccc(-c2c3ccc(=O)cc-3oc3cc(OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](C)CC4O)ccc23)c(C)c1
InChIInChI=1S/C27H30O18P4/c1-15-10-18(38-3)5-8-20(15)27-21-7-4-17(28)12-24(21)41-25-13-19(6-9-22(25)27)42-47(32,33)44-49(36,37)45-48(34,35)43-46(30,31)39-14-26-23(29)11-16(2)40-26/h4-10,12-13,16,23,26,29H,11,14H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t16-,23?,26+/m0/s1
InChIKeyIKZGWUIIYQGVPU-XFLIYGDASA-N
XLogP5.27
TPSA264.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.42
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(4-methoxy-2-methylphenyl)-6-methylxanthen-3-one
CID 126579741
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
diethyl [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] phosphate;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one;iodo(trimethyl)silane;[9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] dihydrogen phosphate
CID 161214543
6-amino-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 163631520
2-(3-methoxy-6-oxoxanthen-9-yl)-5-methylcyclohexa-2,4-diene-1-carboxylate
CID 59103456
4-[3-(methoxymethoxy)-6-oxoxanthen-9-yl]-3-methylbenzoic acid
CID 102222982
4-[6-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyhexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59094939
9-[2-[hydroxy(methoxy)methyl]phenyl]-6-methoxyxanthen-3-one
CID 142046036
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-(4-methyl-2-oxochromen-7-yl)oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 102334938
2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 89165092
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate?
The IUPAC name of [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate (CID 158118124) is [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate.
What is the SMILES notation for [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate?
The canonical SMILES for [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate is COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](C)CC4O)ccc23)c(C)c1.
What is the InChIKey of [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate?
The InChIKey is IKZGWUIIYQGVPU-XFLIYGDASA-N. The full InChI is InChI=1S/C27H30O18P4/c1-15-10-18(38-3)5-8-20(15)27-21-7-4-17(28)12-24(21)41-25-13-19(6-9-22(25)27)42-47(32,33)44-49(36,37)45-48(34,35)43-46(30,31)39-14-26-23(29)11-16(2)40-26/h4-10,12-13,16,23,26,29H,11,14H2,1-3H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t16-,23?,26+/m0/s1.
What are the key properties of [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate?
[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate has a molecular weight of 766.42 g/mol, XLogP of 5.27, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [9-(4-methoxy-2-methylphenyl)-6-oxoxanthen-3-yl] hydrogen phosphate is sourced from PubChem (CID 158118124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).