(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate

C14H32O10P2 — CID 59659544

IUPAC(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
SMILESCC(C)(CCC(O)CCC(O)CCC(C)(C)OP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C14H32O10P2/c1-13(2,23-25(17,18)19)9-7-11(15)5-6-12(16)8-10-14(3,4)24-26(20,21)22/h11-12,15-16H,5-10H2,1-4H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyIMMJRQMCSACEGA-UHFFFAOYSA-N
MW422.35 g/mol
LogP1.82
Rot. Bonds13

About (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate

(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate (PubChem CID 59659544) has the molecular formula C14H32O10P2 and a molecular weight of 422.35 g/mol. Its IUPAC name is (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
PubChem CID59659544
Molecular FormulaC14H32O10P2
Molecular Weight422.35 g/mol
Exact Mass422.15
IUPAC Name(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate
SMILESCC(C)(CCC(O)CCC(O)CCC(C)(C)OP(=O)(O)O)OP(=O)(O)O
InChIInChI=1S/C14H32O10P2/c1-13(2,23-25(17,18)19)9-7-11(15)5-6-12(16)8-10-14(3,4)24-26(20,21)22/h11-12,15-16H,5-10H2,1-4H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyIMMJRQMCSACEGA-UHFFFAOYSA-N
XLogP1.82
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate?
The IUPAC name of (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate (CID 59659544) is (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate?
The canonical SMILES for (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate is CC(C)(CCC(O)CCC(O)CCC(C)(C)OP(=O)(O)O)OP(=O)(O)O.
What is the InChIKey of (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate?
The InChIKey is IMMJRQMCSACEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32O10P2/c1-13(2,23-25(17,18)19)9-7-11(15)5-6-12(16)8-10-14(3,4)24-26(20,21)22/h11-12,15-16H,5-10H2,1-4H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate?
(5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate has a molecular weight of 422.35 g/mol, XLogP of 1.82, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dihydroxy-2,11-dimethyl-11-phosphonooxydodecan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 59659544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).