(2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate

C26H29O9P — CID 4673166

IUPAC(2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate
SMILESO=P(O)(OCCCCc1ccc2ccc3cccc4ccc1c2c34)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C26H29O9P/c27-21-22(28)24(30)26(25(31)23(21)29)35-36(32,33)34-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21-31H,1-2,4,13H2,(H,32,33)
InChIKeyVBIVPQHGEARBEM-UHFFFAOYSA-N
MW516.48 g/mol
LogP2.23
Rot. Bonds8

About (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate

(2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate (PubChem CID 4673166) has the molecular formula C26H29O9P and a molecular weight of 516.48 g/mol. Its IUPAC name is (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate.

Molecular Properties

Compound Name(2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate
PubChem CID4673166
Molecular FormulaC26H29O9P
Molecular Weight516.48 g/mol
Exact Mass516.15
IUPAC Name(2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate
SMILESO=P(O)(OCCCCc1ccc2ccc3cccc4ccc1c2c34)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C26H29O9P/c27-21-22(28)24(30)26(25(31)23(21)29)35-36(32,33)34-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21-31H,1-2,4,13H2,(H,32,33)
InChIKeyVBIVPQHGEARBEM-UHFFFAOYSA-N
XLogP2.23
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 52.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
CID 3082705
[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid
CID 146652352
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
12-pyren-1-yldodecyl methanesulfonate
CID 54472253
4-pyren-1-ylbutyl prop-2-enoate
CID 71405631
3-pyren-1-ylpropyl methanesulfonate
CID 11348336
4-pyren-1-ylbutanoic acid
CID 158173508
dichloro-methyl-(6-pyren-1-ylhexoxy)silane
CID 90087843
1-hexadecylpyrene
CID 12966317
(2S)-3-(9-pyren-1-ylnonoxy)propane-1,2-diol
CID 11531820
1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
CID 132500241

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate?
The IUPAC name of (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate (CID 4673166) is (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate.
What is the SMILES notation for (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate?
The canonical SMILES for (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate is O=P(O)(OCCCCc1ccc2ccc3cccc4ccc1c2c34)OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate?
The InChIKey is VBIVPQHGEARBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O9P/c27-21-22(28)24(30)26(25(31)23(21)29)35-36(32,33)34-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21-31H,1-2,4,13H2,(H,32,33).
What are the key properties of (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate?
(2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate has a molecular weight of 516.48 g/mol, XLogP of 2.23, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentahydroxycyclohexyl) 4-pyren-1-ylbutyl hydrogen phosphate is sourced from PubChem (CID 4673166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).