[(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] benzoate

C25H29O8P — CID 78321923

IUPAC[(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] benzoate
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[P@](=O)(c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C25H29O8P/c1-24(2)28-15-18(30-24)19-20-21(32-25(3,4)31-20)23(29-22(26)16-11-7-5-8-12-16)34(27,33-19)17-13-9-6-10-14-17/h5-14,18-21,23H,15H2,1-4H3/t18-,19-,20+,21+,23-,34-/m1/s1
InChIKeySFTPJRPHQMDNLY-DDNJDZIRSA-N
MW488.47 g/mol
LogP3.84
Rot. Bonds4

About [(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] benzoate

[(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] benzoate (PubChem CID 78321923) has the molecular formula C25H29O8P and a molecular weight of 488.47 g/mol. Its IUPAC name is [(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] benzoate.

Molecular Properties

Compound Name[(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] benzoate
PubChem CID78321923
Molecular FormulaC25H29O8P
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC Name[(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] benzoate
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[P@](=O)(c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C25H29O8P/c1-24(2)28-15-18(30-24)19-20-21(32-25(3,4)31-20)23(29-22(26)16-11-7-5-8-12-16)34(27,33-19)17-13-9-6-10-14-17/h5-14,18-21,23H,15H2,1-4H3/t18-,19-,20+,21+,23-,34-/m1/s1
InChIKeySFTPJRPHQMDNLY-DDNJDZIRSA-N
XLogP3.84
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] benzoate?
The IUPAC name of [(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] benzoate (CID 78321923) is [(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] benzoate.
What is the SMILES notation for [(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] benzoate?
The canonical SMILES for [(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] benzoate is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[P@](=O)(c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(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] benzoate?
The InChIKey is SFTPJRPHQMDNLY-DDNJDZIRSA-N. The full InChI is InChI=1S/C25H29O8P/c1-24(2)28-15-18(30-24)19-20-21(32-25(3,4)31-20)23(29-22(26)16-11-7-5-8-12-16)34(27,33-19)17-13-9-6-10-14-17/h5-14,18-21,23H,15H2,1-4H3/t18-,19-,20+,21+,23-,34-/m1/s1.
What are the key properties of [(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] benzoate?
[(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] benzoate has a molecular weight of 488.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] benzoate is sourced from PubChem (CID 78321923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).