5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate

C19H23F2NO5 — CID 118620598

IUPAC5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCCCO[N+](=O)[O-])cc1OC2(F)F
InChIInChI=1S/C19H23F2NO5/c1-12-6-7-15-14(9-12)18-16(23)10-13(11-17(18)27-19(15,20)21)5-3-2-4-8-26-22(24)25/h6,10-11,14-15,23H,2-5,7-9H2,1H3/t14-,15-/m1/s1
InChIKeyKQSOCGLHAFAVKF-HUUCEWRRSA-N
MW383.39 g/mol
LogP4.74
Rot. Bonds7

About 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate

5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate (PubChem CID 118620598) has the molecular formula C19H23F2NO5 and a molecular weight of 383.39 g/mol. Its IUPAC name is 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate.

Molecular Properties

Compound Name5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate
PubChem CID118620598
Molecular FormulaC19H23F2NO5
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Name5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCCCO[N+](=O)[O-])cc1OC2(F)F
InChIInChI=1S/C19H23F2NO5/c1-12-6-7-15-14(9-12)18-16(23)10-13(11-17(18)27-19(15,20)21)5-3-2-4-8-26-22(24)25/h6,10-11,14-15,23H,2-5,7-9H2,1H3/t14-,15-/m1/s1
InChIKeyKQSOCGLHAFAVKF-HUUCEWRRSA-N
XLogP4.74
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
CID 118620336
7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate
CID 118620278
(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate
CID 90376722
5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate
CID 90376021
4-methylbenzenesulfonic acid;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24837520
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 160843139
3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
CID 118620635
[5-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-methylhexyl] nitrate
CID 118620350
[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 90375945
6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane
CID 142136715
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-nonyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10340138
6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol
CID 137474886

Frequently Asked Questions

What is the IUPAC name of 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate?
The IUPAC name of 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate (CID 118620598) is 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate.
What is the SMILES notation for 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate?
The canonical SMILES for 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate is CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCCCO[N+](=O)[O-])cc1OC2(F)F.
What is the InChIKey of 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate?
The InChIKey is KQSOCGLHAFAVKF-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23F2NO5/c1-12-6-7-15-14(9-12)18-16(23)10-13(11-17(18)27-19(15,20)21)5-3-2-4-8-26-22(24)25/h6,10-11,14-15,23H,2-5,7-9H2,1H3/t14-,15-/m1/s1.
What are the key properties of 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate?
5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate has a molecular weight of 383.39 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6aR,10aR)-6,6-difluoro-1-hydroxy-9-methyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]pentyl nitrate is sourced from PubChem (CID 118620598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).