(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane

C29H44FNO4 — CID 57166012

IUPAC(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCC(C)(C)C(N=O)OCc2ccc(F)cc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C29H44FNO4/c1-4-5-6-10-19-33-21-25-24(26-16-17-27(25)35-26)11-8-7-9-18-29(2,3)28(31-32)34-20-22-12-14-23(30)15-13-22/h7-8,12-15,24-28H,4-6,9-11,16-21H2,1-3H3/t24-,25+,26-,27+,28?/m0/s1
InChIKeyLEZAXOILRXOZBT-BSCDCSNMSA-N
MW489.67 g/mol
LogP7.58
Rot. Bonds17

About (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane

(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane (PubChem CID 57166012) has the molecular formula C29H44FNO4 and a molecular weight of 489.67 g/mol. Its IUPAC name is (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
PubChem CID57166012
Molecular FormulaC29H44FNO4
Molecular Weight489.67 g/mol
Exact Mass489.33
IUPAC Name(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCC(C)(C)C(N=O)OCc2ccc(F)cc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C29H44FNO4/c1-4-5-6-10-19-33-21-25-24(26-16-17-27(25)35-26)11-8-7-9-18-29(2,3)28(31-32)34-20-22-12-14-23(30)15-13-22/h7-8,12-15,24-28H,4-6,9-11,16-21H2,1-3H3/t24-,25+,26-,27+,28?/m0/s1
InChIKeyLEZAXOILRXOZBT-BSCDCSNMSA-N
XLogP7.58
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane (CID 57166012) is (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane is CCCCCCOC[C@@H]1[C@H](CC=CCCC(C)(C)C(N=O)OCc2ccc(F)cc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane?
The InChIKey is LEZAXOILRXOZBT-BSCDCSNMSA-N. The full InChI is InChI=1S/C29H44FNO4/c1-4-5-6-10-19-33-21-25-24(26-16-17-27(25)35-26)11-8-7-9-18-29(2,3)28(31-32)34-20-22-12-14-23(30)15-13-22/h7-8,12-15,24-28H,4-6,9-11,16-21H2,1-3H3/t24-,25+,26-,27+,28?/m0/s1.
What are the key properties of (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane?
(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane has a molecular weight of 489.67 g/mol, XLogP of 7.58, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 57166012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).