(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

C19H27O7P — CID 158062651

IUPAC(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
SMILESCc1cccc([P@]2(=O)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)c1
InChIInChI=1S/C19H27O7P/c1-11-7-6-8-12(9-11)27(21)17(20)16-15(24-19(4,5)25-16)14(26-27)13-10-22-18(2,3)23-13/h6-9,13-17,20H,10H2,1-5H3/t13-,14-,15+,16+,17-,27+/m1/s1
InChIKeyFKVJHLOISXQRGO-NSACYCBKSA-N
MW398.39 g/mol
LogP2.29
Rot. Bonds2

About (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

(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 (PubChem CID 158062651) has the molecular formula C19H27O7P and a molecular weight of 398.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158062651
Molecular FormulaC19H27O7P
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name(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
SMILESCc1cccc([P@]2(=O)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)c1
InChIInChI=1S/C19H27O7P/c1-11-7-6-8-12(9-11)27(21)17(20)16-15(24-19(4,5)25-16)14(26-27)13-10-22-18(2,3)23-13/h6-9,13-17,20H,10H2,1-5H3/t13-,14-,15+,16+,17-,27+/m1/s1
InChIKeyFKVJHLOISXQRGO-NSACYCBKSA-N
XLogP2.29
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc([P@]2(=O)O[C@H]([C@H]3COC(C)(C)O3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)c1.
What is the InChIKey of (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?
The InChIKey is FKVJHLOISXQRGO-NSACYCBKSA-N. The full InChI is InChI=1S/C19H27O7P/c1-11-7-6-8-12(9-11)27(21)17(20)16-15(24-19(4,5)25-16)14(26-27)13-10-22-18(2,3)23-13/h6-9,13-17,20H,10H2,1-5H3/t13-,14-,15+,16+,17-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.39 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158062651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).