(3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C17H23O7P — CID 14754694

IUPAC(3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1C1(P(=O)(OC)c2ccccc2)CO1
InChIInChI=1S/C17H23O7P/c1-16(2)23-13-12(19-3)14(22-15(13)24-16)17(10-21-17)25(18,20-4)11-8-6-5-7-9-11/h5-9,12-15H,10H2,1-4H3/t12-,13-,14-,15-,17?,25?/m0/s1
InChIKeyPETMCJXJLKXHLZ-WNTHOXPISA-N
MW370.34 g/mol
LogP1.85
Rot. Bonds5

About (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 14754694) has the molecular formula C17H23O7P and a molecular weight of 370.34 g/mol. Its IUPAC name is (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID14754694
Molecular FormulaC17H23O7P
Molecular Weight370.34 g/mol
Exact Mass370.12
IUPAC Name(3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1C1(P(=O)(OC)c2ccccc2)CO1
InChIInChI=1S/C17H23O7P/c1-16(2)23-13-12(19-3)14(22-15(13)24-16)17(10-21-17)25(18,20-4)11-8-6-5-7-9-11/h5-9,12-15H,10H2,1-4H3/t12-,13-,14-,15-,17?,25?/m0/s1
InChIKeyPETMCJXJLKXHLZ-WNTHOXPISA-N
XLogP1.85
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-(2-dimethoxyphosphoryloxiran-2-yl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 4868241
(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
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367
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
[(3aR,5R,6S,6aR)-5-(methoxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenacyl carbonate
CID 59620985
1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one
CID 129440729
benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate
CID 102253948
methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 71489337
(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 14754694) is (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1C1(P(=O)(OC)c2ccccc2)CO1.
What is the InChIKey of (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is PETMCJXJLKXHLZ-WNTHOXPISA-N. The full InChI is InChI=1S/C17H23O7P/c1-16(2)23-13-12(19-3)14(22-15(13)24-16)17(10-21-17)25(18,20-4)11-8-6-5-7-9-11/h5-9,12-15H,10H2,1-4H3/t12-,13-,14-,15-,17?,25?/m0/s1.
What are the key properties of (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 370.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,6aS)-6-methoxy-5-[2-[methoxy(phenyl)phosphoryl]oxiran-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 14754694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).