4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate

C16H27NO12S2-2 — CID 174724482

About 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate

4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate (PubChem CID 174724482) has the molecular formula C16H27NO12S2-2 and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate.

Molecular Properties

• Compound Name: 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate
• PubChem CID: 174724482
• Molecular Formula: C16H27NO12S2-2
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.10
• IUPAC Name: 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate
• SMILES: CCCC(C(CCO)S(=O)[O-])(C(CCO[N+](=O)[O-])S(=O)[O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21
• InChI: InChI=1S/C16H29NO12S2/c1-2-5-15(11(3-6-18)30(23)24,12(31(25)26)4-7-29-17(21)22)16(20)9-28-13-10(19)8-27-14(13)16/h10-14,18-20H,2-9H2,1H3,(H,23,24)(H,25,26)/p-2/t10-,11?,12?,13+,14-,15?,16-/m0/s1
• InChIKey: MJLVXTTVFPDLTM-RFYRVYCISA-L
• XLogP: -1.86
• TPSA: 211.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate?

The IUPAC name of 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate (CID 174724482) is 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate.

What is the SMILES notation for 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate?

The canonical SMILES for 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate is CCCC(C(CCO)S(=O)[O-])(C(CCO[N+](=O)[O-])S(=O)[O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.

What is the InChIKey of 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate?

The InChIKey is MJLVXTTVFPDLTM-RFYRVYCISA-L. The full InChI is InChI=1S/C16H29NO12S2/c1-2-5-15(11(3-6-18)30(23)24,12(31(25)26)4-7-29-17(21)22)16(20)9-28-13-10(19)8-27-14(13)16/h10-14,18-20H,2-9H2,1H3,(H,23,24)(H,25,26)/p-2/t10-,11?,12?,13+,14-,15?,16-/m0/s1.

What are the key properties of 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate?

4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate has a molecular weight of 489.52 g/mol, XLogP of -1.86, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-hydroxy-7-nitrooxy-4-propylheptane-3,5-disulfinate is sourced from PubChem (CID 174724482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).