[3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate

C26H35F2NO6 — CID 90376211

IUPAC[3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate
SMILESCCCCCC(F)(F)c1cc(OC(=O)CCCO[N+](=O)[O-])c2c(c1)OC(C)(C)C1CCC(C)=CC21
InChIInChI=1S/C26H35F2NO6/c1-5-6-7-12-26(27,28)18-15-21(34-23(30)9-8-13-33-29(31)32)24-19-14-17(2)10-11-20(19)25(3,4)35-22(24)16-18/h14-16,19-20H,5-13H2,1-4H3
InChIKeyVQLWZGUUAIHJTH-UHFFFAOYSA-N
MW495.56 g/mol
LogP6.86
Rot. Bonds11

About [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate

[3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate (PubChem CID 90376211) has the molecular formula C26H35F2NO6 and a molecular weight of 495.56 g/mol. Its IUPAC name is [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate.

Molecular Properties

Compound Name[3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate
PubChem CID90376211
Molecular FormulaC26H35F2NO6
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name[3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate
SMILESCCCCCC(F)(F)c1cc(OC(=O)CCCO[N+](=O)[O-])c2c(c1)OC(C)(C)C1CCC(C)=CC21
InChIInChI=1S/C26H35F2NO6/c1-5-6-7-12-26(27,28)18-15-21(34-23(30)9-8-13-33-29(31)32)24-19-14-17(2)10-11-20(19)25(3,4)35-22(24)16-18/h14-16,19-20H,5-13H2,1-4H3
InChIKeyVQLWZGUUAIHJTH-UHFFFAOYSA-N
XLogP6.86
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate?
The IUPAC name of [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate (CID 90376211) is [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate.
What is the SMILES notation for [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate?
The canonical SMILES for [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate is CCCCCC(F)(F)c1cc(OC(=O)CCCO[N+](=O)[O-])c2c(c1)OC(C)(C)C1CCC(C)=CC21.
What is the InChIKey of [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate?
The InChIKey is VQLWZGUUAIHJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2NO6/c1-5-6-7-12-26(27,28)18-15-21(34-23(30)9-8-13-33-29(31)32)24-19-14-17(2)10-11-20(19)25(3,4)35-22(24)16-18/h14-16,19-20H,5-13H2,1-4H3.
What are the key properties of [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate?
[3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate has a molecular weight of 495.56 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 90376211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).