diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate

C16H27O8P — CID 5384457

IUPACdiethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate
SMILESC=C(/C=C/C1OC2OC(C)(C)OC2C1OC)OP(=O)(OCC)OCC
InChIInChI=1S/C16H27O8P/c1-7-19-25(17,20-8-2)24-11(3)9-10-12-13(18-6)14-15(21-12)23-16(4,5)22-14/h9-10,12-15H,3,7-8H2,1-2,4-6H3/b10-9+
InChIKeyRPDOWMDPUYTPIP-MDZDMXLPSA-N
MW378.36 g/mol
LogP3.15
Rot. Bonds9

About diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate

diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate (PubChem CID 5384457) has the molecular formula C16H27O8P and a molecular weight of 378.36 g/mol. Its IUPAC name is diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate.

Molecular Properties

Compound Namediethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate
PubChem CID5384457
Molecular FormulaC16H27O8P
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Namediethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate
SMILESC=C(/C=C/C1OC2OC(C)(C)OC2C1OC)OP(=O)(OCC)OCC
InChIInChI=1S/C16H27O8P/c1-7-19-25(17,20-8-2)24-11(3)9-10-12-13(18-6)14-15(21-12)23-16(4,5)22-14/h9-10,12-15H,3,7-8H2,1-2,4-6H3/b10-9+
InChIKeyRPDOWMDPUYTPIP-MDZDMXLPSA-N
XLogP3.15
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10867244
(3aR,4R,6R,6aR)-6-[(E)-2-dimethoxyphosphorylethenyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101954614
(3aR,5S,6aR)-5-[(1Z)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134993573
(3aS,4S,6R,6aS)-4-methoxy-6-[(1Z,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 146018208
(3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 146018209
5-[1-Di(propan-2-yloxy)phosphorylethenyl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 333289
(3aR,4R,6R,6aR)-6-[(E)-2-diethoxyphosphorylethenyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 14291642
(3aR,4R,6R,6aR)-6-[(E)-3-diethoxyphosphorylprop-1-enyl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 142586900
[(E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]phosphonic acid
CID 155254789
Diethyl 4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl phosphate
CID 333286
(3aR,5R,6Z,6aR)-5-ethenyl-6-[2-[(2Z,4E)-hexa-2,4-dienoxy]ethylidene]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 53475476
(3aR,5R,6Z,6aR)-5-ethenyl-6-[2-[(2E,4E)-hexa-2,4-dienoxy]ethylidene]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 101956887

Frequently Asked Questions

What is the IUPAC name of diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate?
The IUPAC name of diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate (CID 5384457) is diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate.
What is the SMILES notation for diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate?
The canonical SMILES for diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate is C=C(/C=C/C1OC2OC(C)(C)OC2C1OC)OP(=O)(OCC)OCC.
What is the InChIKey of diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate?
The InChIKey is RPDOWMDPUYTPIP-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H27O8P/c1-7-19-25(17,20-8-2)24-11(3)9-10-12-13(18-6)14-15(21-12)23-16(4,5)22-14/h9-10,12-15H,3,7-8H2,1-2,4-6H3/b10-9+.
What are the key properties of diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate?
diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate has a molecular weight of 378.36 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(3E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)buta-1,3-dien-2-yl] phosphate is sourced from PubChem (CID 5384457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).