[(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate

C20H37O9P — CID 11004905

IUPAC[(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)O[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H37O9P/c1-6-7-8-9-10-11-12-24-30(21,22)29-16-15(14-13-23-19(2,3)26-14)25-18-17(16)27-20(4,5)28-18/h14-18H,6-13H2,1-5H3,(H,21,22)/t14-,15-,16+,17-,18+/m1/s1
InChIKeyNWGIROMXGCBXKU-SFFUCWETSA-N
MW452.48 g/mol
LogP3.88
Rot. Bonds11

About [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate

[(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate (PubChem CID 11004905) has the molecular formula C20H37O9P and a molecular weight of 452.48 g/mol. Its IUPAC name is [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate.

Molecular Properties

Compound Name[(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate
PubChem CID11004905
Molecular FormulaC20H37O9P
Molecular Weight452.48 g/mol
Exact Mass452.22
IUPAC Name[(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)O[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H37O9P/c1-6-7-8-9-10-11-12-24-30(21,22)29-16-15(14-13-23-19(2,3)26-14)25-18-17(16)27-20(4,5)28-18/h14-18H,6-13H2,1-5H3,(H,21,22)/t14-,15-,16+,17-,18+/m1/s1
InChIKeyNWGIROMXGCBXKU-SFFUCWETSA-N
XLogP3.88
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate?
The IUPAC name of [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate (CID 11004905) is [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate.
What is the SMILES notation for [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate?
The canonical SMILES for [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate is CCCCCCCCOP(=O)(O)O[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate?
The InChIKey is NWGIROMXGCBXKU-SFFUCWETSA-N. The full InChI is InChI=1S/C20H37O9P/c1-6-7-8-9-10-11-12-24-30(21,22)29-16-15(14-13-23-19(2,3)26-14)25-18-17(16)27-20(4,5)28-18/h14-18H,6-13H2,1-5H3,(H,21,22)/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate?
[(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate has a molecular weight of 452.48 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] octyl hydrogen phosphate is sourced from PubChem (CID 11004905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).