5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate

C19H25NO5 — CID 90376021

IUPAC5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate
SMILESCC1=CC[C@@H]2C(O)Oc3cc(CCCCCO[N+](=O)[O-])ccc3[C@H]2C1
InChIInChI=1S/C19H25NO5/c1-13-6-8-16-17(11-13)15-9-7-14(12-18(15)25-19(16)21)5-3-2-4-10-24-20(22)23/h6-7,9,12,16-17,19,21H,2-5,8,10-11H2,1H3/t16-,17+,19?/m0/s1
InChIKeySXWFAWVYZGLFCX-PZEDNMLSSA-N
MW347.41 g/mol
LogP3.76
Rot. Bonds7

About 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate

5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate (PubChem CID 90376021) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate.

Molecular Properties

Compound Name5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate
PubChem CID90376021
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate
SMILESCC1=CC[C@@H]2C(O)Oc3cc(CCCCCO[N+](=O)[O-])ccc3[C@H]2C1
InChIInChI=1S/C19H25NO5/c1-13-6-8-16-17(11-13)15-9-7-14(12-18(15)25-19(16)21)5-3-2-4-10-24-20(22)23/h6-7,9,12,16-17,19,21H,2-5,8,10-11H2,1H3/t16-,17+,19?/m0/s1
InChIKeySXWFAWVYZGLFCX-PZEDNMLSSA-N
XLogP3.76
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate?
The IUPAC name of 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate (CID 90376021) is 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate.
What is the SMILES notation for 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate?
The canonical SMILES for 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate is CC1=CC[C@@H]2C(O)Oc3cc(CCCCCO[N+](=O)[O-])ccc3[C@H]2C1.
What is the InChIKey of 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate?
The InChIKey is SXWFAWVYZGLFCX-PZEDNMLSSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13-6-8-16-17(11-13)15-9-7-14(12-18(15)25-19(16)21)5-3-2-4-10-24-20(22)23/h6-7,9,12,16-17,19,21H,2-5,8,10-11H2,1H3/t16-,17+,19?/m0/s1.
What are the key properties of 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate?
5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate has a molecular weight of 347.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6aS,10aS)-6-hydroxy-9-methyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]pentyl nitrate is sourced from PubChem (CID 90376021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).