(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

C24H27N2O11P — CID 59585344

IUPAC(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
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[P@@](=O)(c3ccccc3)[C@@H](Oc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)[C@H]2O1
InChIInChI=1S/C24H27N2O11P/c1-23(2)32-13-18(34-23)19-20-21(36-24(3,4)35-20)22(38(31,37-19)15-8-6-5-7-9-15)33-14-10-11-16(25(27)28)17(12-14)26(29)30/h5-12,18-22H,13H2,1-4H3/t18-,19-,20+,21+,22-,38+/m1/s1
InChIKeyJDPPBAVDMURBSO-ZPNLHDGJSA-N
MW550.46 g/mol
LogP3.88
Rot. Bonds6

About (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

(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 (PubChem CID 59585344) has the molecular formula C24H27N2O11P and a molecular weight of 550.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59585344
Molecular FormulaC24H27N2O11P
Molecular Weight550.46 g/mol
Exact Mass550.14
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[P@@](=O)(c3ccccc3)[C@@H](Oc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)[C@H]2O1
InChIInChI=1S/C24H27N2O11P/c1-23(2)32-13-18(34-23)19-20-21(36-24(3,4)35-20)22(38(31,37-19)15-8-6-5-7-9-15)33-14-10-11-16(25(27)28)17(12-14)26(29)30/h5-12,18-22H,13H2,1-4H3/t18-,19-,20+,21+,22-,38+/m1/s1
InChIKeyJDPPBAVDMURBSO-ZPNLHDGJSA-N
XLogP3.88
TPSA158.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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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]-7-(3,4-dinitrophenoxy)-2,2-dimethyl-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)O[P@@](=O)(c3ccccc3)[C@@H](Oc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is JDPPBAVDMURBSO-ZPNLHDGJSA-N. The full InChI is InChI=1S/C24H27N2O11P/c1-23(2)32-13-18(34-23)19-20-21(36-24(3,4)35-20)22(38(31,37-19)15-8-6-5-7-9-15)33-14-10-11-16(25(27)28)17(12-14)26(29)30/h5-12,18-22H,13H2,1-4H3/t18-,19-,20+,21+,22-,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 11 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]-7-(3,4-dinitrophenoxy)-2,2-dimethyl-6-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxaphosphinine 6-oxide is sourced from PubChem (CID 59585344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).