(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide

C25H31O7P — CID 59585333

IUPAC(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OP(=O)(c3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H31O7P/c1-24(2)28-16-19(29-24)20-21-22(31-25(3,4)30-21)23(27-15-17-11-7-5-8-12-17)33(26,32-20)18-13-9-6-10-14-18/h5-14,19-23H,15-16H2,1-4H3/t19-,20-,21+,22+,23-,33?/m1/s1
InChIKeyYDASLRWCAKWETP-IRGUSOQPSA-N
MW474.49 g/mol
LogP4.20
Rot. Bonds5

About (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide

(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide (PubChem CID 59585333) has the molecular formula C25H31O7P and a molecular weight of 474.49 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide
PubChem CID59585333
Molecular FormulaC25H31O7P
Molecular Weight474.49 g/mol
Exact Mass474.18
IUPAC Name(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OP(=O)(c3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C25H31O7P/c1-24(2)28-16-19(29-24)20-21-22(31-25(3,4)30-21)23(27-15-17-11-7-5-8-12-17)33(26,32-20)18-13-9-6-10-14-18/h5-14,19-23H,15-16H2,1-4H3/t19-,20-,21+,22+,23-,33?/m1/s1
InChIKeyYDASLRWCAKWETP-IRGUSOQPSA-N
XLogP4.20
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide with MolForge

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Related Compounds

4-[[(3aR,4R,6R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-yl]oxy]aniline
CID 25155228
(3aR,6S,7S,7aS)-N-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-amine
CID 170781320
(3aR,4R,6S,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(3,4-dinitrophenoxy)-2,2-dimethyl-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide
CID 59585344
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-methylphenyl)-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-ol
CID 59585334
(3aR,4R,6S,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(3-methylphenyl)-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinin-7-ol
CID 158062651
(3aS,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900
(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
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(3aS,4R,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59585327
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide?
The IUPAC name of (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide (CID 59585333) is (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide.
What is the SMILES notation for (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide?
The canonical SMILES for (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OP(=O)(c3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide?
The InChIKey is YDASLRWCAKWETP-IRGUSOQPSA-N. The full InChI is InChI=1S/C25H31O7P/c1-24(2)28-16-19(29-24)20-21-22(31-25(3,4)30-21)23(27-15-17-11-7-5-8-12-17)33(26,32-20)18-13-9-6-10-14-18/h5-14,19-23H,15-16H2,1-4H3/t19-,20-,21+,22+,23-,33?/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide?
(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide has a molecular weight of 474.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenyl-7-phenylmethoxy-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide is sourced from PubChem (CID 59585333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).