(4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine

C15H18FNO6 — CID 101084079

IUPAC(4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
SMILESCO[C@H](F)[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C15H18FNO6/c1-15(17(18)19)11-10(22-12(15)13(16)20-2)8-21-14(23-11)9-6-4-3-5-7-9/h3-7,10-14H,8H2,1-2H3/t10-,11-,12-,13+,14?,15-/m1/s1
InChIKeyOWXSLDHGDUSYCG-JDBBLOKJSA-N
MW327.31 g/mol
LogP1.85
Rot. Bonds4

About (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine

(4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine (PubChem CID 101084079) has the molecular formula C15H18FNO6 and a molecular weight of 327.31 g/mol. Its IUPAC name is (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
PubChem CID101084079
Molecular FormulaC15H18FNO6
Molecular Weight327.31 g/mol
Exact Mass327.11
IUPAC Name(4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine
SMILESCO[C@H](F)[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C15H18FNO6/c1-15(17(18)19)11-10(22-12(15)13(16)20-2)8-21-14(23-11)9-6-4-3-5-7-9/h3-7,10-14H,8H2,1-2H3/t10-,11-,12-,13+,14?,15-/m1/s1
InChIKeyOWXSLDHGDUSYCG-JDBBLOKJSA-N
XLogP1.85
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine (CID 101084079) is (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine is CO[C@H](F)[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@]1(C)[N+](=O)[O-].
What is the InChIKey of (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine?
The InChIKey is OWXSLDHGDUSYCG-JDBBLOKJSA-N. The full InChI is InChI=1S/C15H18FNO6/c1-15(17(18)19)11-10(22-12(15)13(16)20-2)8-21-14(23-11)9-6-4-3-5-7-9/h3-7,10-14H,8H2,1-2H3/t10-,11-,12-,13+,14?,15-/m1/s1.
What are the key properties of (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine?
(4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine has a molecular weight of 327.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,7aS)-6-[(R)-fluoro(methoxy)methyl]-7-methyl-7-nitro-2-phenyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxine is sourced from PubChem (CID 101084079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).