3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate

C19H25NO5 — CID 118620177

About 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate

3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate (PubChem CID 118620177) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate.

Molecular Properties

• Compound Name: 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
• PubChem CID: 118620177
• Molecular Formula: C19H25NO5
• Molecular Weight: 347.41 g/mol
• Exact Mass: 347.17
• IUPAC Name: 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
• SMILES: C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(O)cc1CCCO[N+](=O)[O-]
• InChI: InChI=1S/C19H25NO5/c1-12(2)16-7-6-13(3)9-17(16)19-14(5-4-8-25-20(23)24)10-15(21)11-18(19)22/h9-11,16-17,21-22H,1,4-8H2,2-3H3/t16-,17+/m1/s1
• InChIKey: RHPOJGRHIKXGMK-SJORKVTESA-N
• XLogP: 4.25
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.41
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate?

The IUPAC name of 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate (CID 118620177) is 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate.

What is the SMILES notation for 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate?

The canonical SMILES for 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate is C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(O)cc1CCCO[N+](=O)[O-].

What is the InChIKey of 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate?

The InChIKey is RHPOJGRHIKXGMK-SJORKVTESA-N. The full InChI is InChI=1S/C19H25NO5/c1-12(2)16-7-6-13(3)9-17(16)19-14(5-4-8-25-20(23)24)10-15(21)11-18(19)22/h9-11,16-17,21-22H,1,4-8H2,2-3H3/t16-,17+/m1/s1.

What are the key properties of 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate?

3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate has a molecular weight of 347.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate is sourced from PubChem (CID 118620177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).