[4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate

C22H25NO8 — CID 174619766

IUPAC[4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate
SMILESCC(O[N+](=O)[O-])C(O)C(c1ccccc1)(c1ccccc1)[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21
InChIInChI=1S/C22H25NO8/c1-14(31-23(27)28)19(25)22(15-8-4-2-5-9-15,16-10-6-3-7-11-16)21(26)13-30-18-17(24)12-29-20(18)21/h2-11,14,17-20,24-26H,12-13H2,1H3/t14?,17-,18+,19?,20-,21-/m0/s1
InChIKeyGVHBWCGGKIEHRT-RUPYEJBSSA-N
MW431.44 g/mol
LogP0.82
Rot. Bonds7

About [4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate

[4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate (PubChem CID 174619766) has the molecular formula C22H25NO8 and a molecular weight of 431.44 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]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate.

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]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate
PubChem CID174619766
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Name[4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate
SMILESCC(O[N+](=O)[O-])C(O)C(c1ccccc1)(c1ccccc1)[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21
InChIInChI=1S/C22H25NO8/c1-14(31-23(27)28)19(25)22(15-8-4-2-5-9-15,16-10-6-3-7-11-16)21(26)13-30-18-17(24)12-29-20(18)21/h2-11,14,17-20,24-26H,12-13H2,1H3/t14?,17-,18+,19?,20-,21-/m0/s1
InChIKeyGVHBWCGGKIEHRT-RUPYEJBSSA-N
XLogP0.82
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate?
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]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate (CID 174619766) is [4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate.
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]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate?
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]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate is CC(O[N+](=O)[O-])C(O)C(c1ccccc1)(c1ccccc1)[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]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate?
The InChIKey is GVHBWCGGKIEHRT-RUPYEJBSSA-N. The full InChI is InChI=1S/C22H25NO8/c1-14(31-23(27)28)19(25)22(15-8-4-2-5-9-15,16-10-6-3-7-11-16)21(26)13-30-18-17(24)12-29-20(18)21/h2-11,14,17-20,24-26H,12-13H2,1H3/t14?,17-,18+,19?,20-,21-/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]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate?
[4-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate has a molecular weight of 431.44 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-3-hydroxy-4,4-diphenylbutan-2-yl] nitrate is sourced from PubChem (CID 174619766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).