5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate

C23H29F2NO7 — CID 118620336

IUPAC5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
SMILESCC1=CCC2C(C1)c1c(O)cc(C(F)(F)C(=O)OCCCCCO[N+](=O)[O-])cc1OC2(C)C
InChIInChI=1S/C23H29F2NO7/c1-14-7-8-17-16(11-14)20-18(27)12-15(13-19(20)33-22(17,2)3)23(24,25)21(28)31-9-5-4-6-10-32-26(29)30/h7,12-13,16-17,27H,4-6,8-11H2,1-3H3
InChIKeyGXGVJELEXRQSIH-UHFFFAOYSA-N
MW469.48 g/mol
LogP5.02
Rot. Bonds9

About 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate

5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate (PubChem CID 118620336) has the molecular formula C23H29F2NO7 and a molecular weight of 469.48 g/mol. Its IUPAC name is 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate.

Molecular Properties

Compound Name5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
PubChem CID118620336
Molecular FormulaC23H29F2NO7
Molecular Weight469.48 g/mol
Exact Mass469.19
IUPAC Name5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
SMILESCC1=CCC2C(C1)c1c(O)cc(C(F)(F)C(=O)OCCCCCO[N+](=O)[O-])cc1OC2(C)C
InChIInChI=1S/C23H29F2NO7/c1-14-7-8-17-16(11-14)20-18(27)12-15(13-19(20)33-22(17,2)3)23(24,25)21(28)31-9-5-4-6-10-32-26(29)30/h7,12-13,16-17,27H,4-6,8-11H2,1-3H3
InChIKeyGXGVJELEXRQSIH-UHFFFAOYSA-N
XLogP5.02
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate?
The IUPAC name of 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate (CID 118620336) is 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate.
What is the SMILES notation for 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate?
The canonical SMILES for 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate is CC1=CCC2C(C1)c1c(O)cc(C(F)(F)C(=O)OCCCCCO[N+](=O)[O-])cc1OC2(C)C.
What is the InChIKey of 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate?
The InChIKey is GXGVJELEXRQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO7/c1-14-7-8-17-16(11-14)20-18(27)12-15(13-19(20)33-22(17,2)3)23(24,25)21(28)31-9-5-4-6-10-32-26(29)30/h7,12-13,16-17,27H,4-6,8-11H2,1-3H3.
What are the key properties of 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate?
5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate has a molecular weight of 469.48 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate is sourced from PubChem (CID 118620336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).