(1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C31H41O9P — CID 10698603

IUPAC(1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCCOP(=O)(/C=C/Cc1cccc(-c2ccccc2O[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]23)c1)OCC
InChIInChI=1S/C31H41O9P/c1-7-34-41(32,35-8-2)18-12-14-21-13-11-15-22(19-21)23-16-9-10-17-24(23)36-29-28-27(39-31(5,6)40-28)26-25(37-29)20-33-30(3,4)38-26/h9-13,15-19,25-29H,7-8,14,20H2,1-6H3/b18-12+/t25-,26-,27+,28+,29+/m1/s1
InChIKeyYGTDUUCGDQEZTO-LKDJDJDOSA-N
MW588.63 g/mol
LogP6.45
Rot. Bonds10

About (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

(1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 10698603) has the molecular formula C31H41O9P and a molecular weight of 588.63 g/mol. Its IUPAC name is (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID10698603
Molecular FormulaC31H41O9P
Molecular Weight588.63 g/mol
Exact Mass588.25
IUPAC Name(1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCCOP(=O)(/C=C/Cc1cccc(-c2ccccc2O[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]23)c1)OCC
InChIInChI=1S/C31H41O9P/c1-7-34-41(32,35-8-2)18-12-14-21-13-11-15-22(19-21)23-16-9-10-17-24(23)36-29-28-27(39-31(5,6)40-28)26-25(37-29)20-33-30(3,4)38-26/h9-13,15-19,25-29H,7-8,14,20H2,1-6H3/b18-12+/t25-,26-,27+,28+,29+/m1/s1
InChIKeyYGTDUUCGDQEZTO-LKDJDJDOSA-N
XLogP6.45
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane with MolForge

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Related Compounds

2-[3-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]phenyl]ethyl methanesulfonate
CID 10530369
ethyl (2S)-3-phenyl-2-[[4-[2-[[(1R,2S,6S,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]phenyl]benzoyl]amino]propanoate
CID 11802145
(1R,2S,6R,7R,9R)-7-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14077905
4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 123547448
[(4aR,6R,7R,8S,8aR)-7-diphenylphosphanyloxy-2,2-dimethyl-6-[[(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-diphenylphosphane
CID 10795574
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
2-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]ethanol
CID 101335184
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(9H-fluoren-9-yloxy)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11247285
(4aR,6S,7R,8R,8aS)-6-[2-[(dimethylamino)methyl]phenoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10807978
1-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10690987
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 10698603) is (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is CCOP(=O)(/C=C/Cc1cccc(-c2ccccc2O[C@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@H]23)c1)OCC.
What is the InChIKey of (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is YGTDUUCGDQEZTO-LKDJDJDOSA-N. The full InChI is InChI=1S/C31H41O9P/c1-7-34-41(32,35-8-2)18-12-14-21-13-11-15-22(19-21)23-16-9-10-17-24(23)36-29-28-27(39-31(5,6)40-28)26-25(37-29)20-33-30(3,4)38-26/h9-13,15-19,25-29H,7-8,14,20H2,1-6H3/b18-12+/t25-,26-,27+,28+,29+/m1/s1.
What are the key properties of (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
(1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 588.63 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,9R)-7-[2-[3-[(E)-3-diethoxyphosphorylprop-2-enyl]phenyl]phenoxy]-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 10698603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).