[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate

C22H33NO5 — CID 118620339

IUPAC[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(O[N+](=O)[O-])CC21
InChIInChI=1S/C22H33NO5/c1-6-7-10-21(2,3)14-11-18(24)20-16-13-15(28-23(25)26)8-9-17(16)22(4,5)27-19(20)12-14/h11-12,15-17,24H,6-10,13H2,1-5H3
InChIKeySUUHUWQQEKYPTK-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.49
Rot. Bonds6

About [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate

[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate (PubChem CID 118620339) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate.

Molecular Properties

Compound Name[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
PubChem CID118620339
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(O[N+](=O)[O-])CC21
InChIInChI=1S/C22H33NO5/c1-6-7-10-21(2,3)14-11-18(24)20-16-13-15(28-23(25)26)8-9-17(16)22(4,5)27-19(20)12-14/h11-12,15-17,24H,6-10,13H2,1-5H3
InChIKeySUUHUWQQEKYPTK-UHFFFAOYSA-N
XLogP5.49
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate?
The IUPAC name of [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate (CID 118620339) is [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate.
What is the SMILES notation for [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate?
The canonical SMILES for [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate is CCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(O[N+](=O)[O-])CC21.
What is the InChIKey of [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate?
The InChIKey is SUUHUWQQEKYPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-6-7-10-21(2,3)14-11-18(24)20-16-13-15(28-23(25)26)8-9-17(16)22(4,5)27-19(20)12-14/h11-12,15-17,24H,6-10,13H2,1-5H3.
What are the key properties of [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate?
[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate has a molecular weight of 391.51 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate is sourced from PubChem (CID 118620339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).