(6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C22H25NO7 — CID 134973409

IUPAC(6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1C[N+](=O)[O-]
InChIInChI=1S/C22H25NO7/c1-26-22-17(12-23(24)25)19(27-13-15-8-4-2-5-9-15)20-18(29-22)14-28-21(30-20)16-10-6-3-7-11-16/h2-11,17-22H,12-14H2,1H3/t17?,18?,19?,20-,21?,22-/m1/s1
InChIKeyATULHPNHDBSZOS-BSQZXLNESA-N
MW415.44 g/mol
LogP2.95
Rot. Bonds7

About (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 134973409) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID134973409
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name(6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1C[N+](=O)[O-]
InChIInChI=1S/C22H25NO7/c1-26-22-17(12-23(24)25)19(27-13-15-8-4-2-5-9-15)20-18(29-22)14-28-21(30-20)16-10-6-3-7-11-16/h2-11,17-22H,12-14H2,1H3/t17?,18?,19?,20-,21?,22-/m1/s1
InChIKeyATULHPNHDBSZOS-BSQZXLNESA-N
XLogP2.95
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 134973409) is (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1C[N+](=O)[O-].
What is the InChIKey of (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is ATULHPNHDBSZOS-BSQZXLNESA-N. The full InChI is InChI=1S/C22H25NO7/c1-26-22-17(12-23(24)25)19(27-13-15-8-4-2-5-9-15)20-18(29-22)14-28-21(30-20)16-10-6-3-7-11-16/h2-11,17-22H,12-14H2,1H3/t17?,18?,19?,20-,21?,22-/m1/s1.
What are the key properties of (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 415.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-methoxy-7-(nitromethyl)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 134973409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).