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

C24H37NO5 — CID 130237738

IUPAC[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(O[N+](=O)[O-])CC21
InChIInChI=1S/C24H37NO5/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(30-25(27)28)10-11-19(18)24(4,5)29-21(22)14-16/h13-14,17-19,26H,6-12,15H2,1-5H3
InChIKeyXYUJDBNQQYWJJN-UHFFFAOYSA-N
MW419.56 g/mol
LogP6.27
Rot. Bonds8

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

[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate (PubChem CID 130237738) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-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-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
PubChem CID130237738
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(O[N+](=O)[O-])CC21
InChIInChI=1S/C24H37NO5/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(30-25(27)28)10-11-19(18)24(4,5)29-21(22)14-16/h13-14,17-19,26H,6-12,15H2,1-5H3
InChIKeyXYUJDBNQQYWJJN-UHFFFAOYSA-N
XLogP6.27
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[(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
[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620339
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
CID 70587478
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 56618755
2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate
CID 22807603
11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54093429
2-[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-2-methylheptanoic acid
CID 121283223
1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]hexan-1-one
CID 159687094
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-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-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate (CID 130237738) is [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-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-methyloctan-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-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate is CCCCCCC(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-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate?
The InChIKey is XYUJDBNQQYWJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(30-25(27)28)10-11-19(18)24(4,5)29-21(22)14-16/h13-14,17-19,26H,6-12,15H2,1-5H3.
What are the key properties of [1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate?
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate has a molecular weight of 419.56 g/mol, XLogP of 6.27, 8 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-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate is sourced from PubChem (CID 130237738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).