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

C22H33NO5 — CID 118620338

IUPAC[(6aR,9R,10aR)-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)[C@@H]1CC[C@@H](O[N+](=O)[O-])C[C@@H]21
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/t15-,16-,17-/m1/s1
InChIKeySUUHUWQQEKYPTK-BRWVUGGUSA-N
MW391.51 g/mol
LogP5.49
Rot. Bonds6

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

[(6aR,9R,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate (PubChem CID 118620338) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is [(6aR,9R,10aR)-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[(6aR,9R,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
PubChem CID118620338
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name[(6aR,9R,10aR)-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)[C@@H]1CC[C@@H](O[N+](=O)[O-])C[C@@H]21
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/t15-,16-,17-/m1/s1
InChIKeySUUHUWQQEKYPTK-BRWVUGGUSA-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 [(6aR,9R,10aR)-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 [(6aR,9R,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate (CID 118620338) is [(6aR,9R,10aR)-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 [(6aR,9R,10aR)-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 [(6aR,9R,10aR)-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)[C@@H]1CC[C@@H](O[N+](=O)[O-])C[C@@H]21.
What is the InChIKey of [(6aR,9R,10aR)-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-BRWVUGGUSA-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/t15-,16-,17-/m1/s1.
What are the key properties of [(6aR,9R,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate?
[(6aR,9R,10aR)-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 [(6aR,9R,10aR)-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 118620338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).