bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate

C30H48O18P4 — CID 11735474

IUPACbis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate
SMILESC=CCOP(=O)(OCC=C)OC1[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OP(=O)(OCC=C)OCC=C)[C@@H](OP(=O)(OCC=C)OCC=C)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H48O18P4/c1-9-17-37-49(33,38-18-10-2)45-27-25(31)26(32)28(46-50(34,39-19-11-3)40-20-12-4)30(48-52(36,43-23-15-7)44-24-16-8)29(27)47-51(35,41-21-13-5)42-22-14-6/h9-16,25-32H,1-8,17-24H2/t25-,26+,27-,28?,29+,30+/m0/s1
InChIKeyDIQNCIRBIORJNS-ZEZQHQGRSA-N
MW820.59 g/mol
LogP6.32
Rot. Bonds32

About bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate

bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate (PubChem CID 11735474) has the molecular formula C30H48O18P4 and a molecular weight of 820.59 g/mol. Its IUPAC name is bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate.

Molecular Properties

Compound Namebis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate
PubChem CID11735474
Molecular FormulaC30H48O18P4
Molecular Weight820.59 g/mol
Exact Mass820.18
IUPAC Namebis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate
SMILESC=CCOP(=O)(OCC=C)OC1[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OP(=O)(OCC=C)OCC=C)[C@@H](OP(=O)(OCC=C)OCC=C)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H48O18P4/c1-9-17-37-49(33,38-18-10-2)45-27-25(31)26(32)28(46-50(34,39-19-11-3)40-20-12-4)30(48-52(36,43-23-15-7)44-24-16-8)29(27)47-51(35,41-21-13-5)42-22-14-6/h9-16,25-32H,1-8,17-24H2/t25-,26+,27-,28?,29+,30+/m0/s1
InChIKeyDIQNCIRBIORJNS-ZEZQHQGRSA-N
XLogP6.32
TPSA219.50 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.59
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate?
The IUPAC name of bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate (CID 11735474) is bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate.
What is the SMILES notation for bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate?
The canonical SMILES for bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate is C=CCOP(=O)(OCC=C)OC1[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OP(=O)(OCC=C)OCC=C)[C@@H](OP(=O)(OCC=C)OCC=C)[C@@H](O)[C@H]1O.
What is the InChIKey of bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate?
The InChIKey is DIQNCIRBIORJNS-ZEZQHQGRSA-N. The full InChI is InChI=1S/C30H48O18P4/c1-9-17-37-49(33,38-18-10-2)45-27-25(31)26(32)28(46-50(34,39-19-11-3)40-20-12-4)30(48-52(36,43-23-15-7)44-24-16-8)29(27)47-51(35,41-21-13-5)42-22-14-6/h9-16,25-32H,1-8,17-24H2/t25-,26+,27-,28?,29+,30+/m0/s1.
What are the key properties of bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate?
bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate has a molecular weight of 820.59 g/mol, XLogP of 6.32, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) [(1S,2R,3R,4S,5R,6S)-2,3,4-tris[bis(prop-2-enoxy)phosphoryloxy]-5,6-dihydroxycyclohexyl] phosphate is sourced from PubChem (CID 11735474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).