methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate

C14H23O10P — CID 100982034

IUPACmethyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate
SMILESCOC(=O)/C(=C\[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)OP(=O)(OC)OC
InChIInChI=1S/C14H23O10P/c1-14(2)22-11-10(17-3)8(21-13(11)23-14)7-9(12(15)18-4)24-25(16,19-5)20-6/h7-8,10-11,13H,1-6H3/b9-7+/t8-,10+,11-,13-/m1/s1
InChIKeyBUHLBQAKZPQTME-NTGUOKKMSA-N
MW382.30 g/mol
LogP1.35
Rot. Bonds7

About methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate

methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate (PubChem CID 100982034) has the molecular formula C14H23O10P and a molecular weight of 382.30 g/mol. Its IUPAC name is methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate
PubChem CID100982034
Molecular FormulaC14H23O10P
Molecular Weight382.30 g/mol
Exact Mass382.10
IUPAC Namemethyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate
SMILESCOC(=O)/C(=C\[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)OP(=O)(OC)OC
InChIInChI=1S/C14H23O10P/c1-14(2)22-11-10(17-3)8(21-13(11)23-14)7-9(12(15)18-4)24-25(16,19-5)20-6/h7-8,10-11,13H,1-6H3/b9-7+/t8-,10+,11-,13-/m1/s1
InChIKeyBUHLBQAKZPQTME-NTGUOKKMSA-N
XLogP1.35
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-5-[(Z)-2-bromo-2-nitroethenyl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134921051
(E)-4-[(3aS,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-2-one
CID 93476671
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(E)-2-nitroethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11265073
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
methyl (E)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-cyanoprop-2-enoate
CID 10043990
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(Z)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250818
[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
methyl 3-amino-3-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
CID 23599628
(2R)-2-[(3aS,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromoacetyl cyanide
CID 102258928
(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 131036326
propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate
CID 100982029

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate?
The IUPAC name of methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate (CID 100982034) is methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate is COC(=O)/C(=C\[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)OP(=O)(OC)OC.
What is the InChIKey of methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate?
The InChIKey is BUHLBQAKZPQTME-NTGUOKKMSA-N. The full InChI is InChI=1S/C14H23O10P/c1-14(2)22-11-10(17-3)8(21-13(11)23-14)7-9(12(15)18-4)24-25(16,19-5)20-6/h7-8,10-11,13H,1-6H3/b9-7+/t8-,10+,11-,13-/m1/s1.
What are the key properties of methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate?
methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate has a molecular weight of 382.30 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-dimethoxyphosphoryloxyprop-2-enoate is sourced from PubChem (CID 100982034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).