[(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate

C12H25O7P — CID 59148902

IUPAC[(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate
SMILESCC(C)C[C@H]1O[C@@H](C)[C@H](O)[C@@H]1OP(=O)(O)OCCCO
InChIInChI=1S/C12H25O7P/c1-8(2)7-10-12(11(14)9(3)18-10)19-20(15,16)17-6-4-5-13/h8-14H,4-7H2,1-3H3,(H,15,16)/t9-,10+,11-,12+/m0/s1
InChIKeyKYGSRYXRKDQAPY-WHOHXGKFSA-N
MW312.30 g/mol
LogP1.07
Rot. Bonds8

About [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate

[(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate (PubChem CID 59148902) has the molecular formula C12H25O7P and a molecular weight of 312.30 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate
PubChem CID59148902
Molecular FormulaC12H25O7P
Molecular Weight312.30 g/mol
Exact Mass312.13
IUPAC Name[(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate
SMILESCC(C)C[C@H]1O[C@@H](C)[C@H](O)[C@@H]1OP(=O)(O)OCCCO
InChIInChI=1S/C12H25O7P/c1-8(2)7-10-12(11(14)9(3)18-10)19-20(15,16)17-6-4-5-13/h8-14H,4-7H2,1-3H3,(H,15,16)/t9-,10+,11-,12+/m0/s1
InChIKeyKYGSRYXRKDQAPY-WHOHXGKFSA-N
XLogP1.07
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate (CID 59148902) is [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate is CC(C)C[C@H]1O[C@@H](C)[C@H](O)[C@@H]1OP(=O)(O)OCCCO.
What is the InChIKey of [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate?
The InChIKey is KYGSRYXRKDQAPY-WHOHXGKFSA-N. The full InChI is InChI=1S/C12H25O7P/c1-8(2)7-10-12(11(14)9(3)18-10)19-20(15,16)17-6-4-5-13/h8-14H,4-7H2,1-3H3,(H,15,16)/t9-,10+,11-,12+/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate?
[(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate has a molecular weight of 312.30 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-4-hydroxy-5-methyl-2-(2-methylpropyl)oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate is sourced from PubChem (CID 59148902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).