[4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate

C21H23NO8 — CID 174784864

IUPAC[4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate
SMILESCCC(c1ccc(O)cc1)(c1ccc(O[N+](=O)[O-])cc1)[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21
InChIInChI=1S/C21H23NO8/c1-2-20(13-3-7-15(23)8-4-13,14-5-9-16(10-6-14)30-22(26)27)21(25)12-29-18-17(24)11-28-19(18)21/h3-10,17-19,23-25H,2,11-12H2,1H3/t17-,18+,19-,20?,21-/m0/s1
InChIKeyAVCJLVODKFTSTO-GKCYTULTSA-N
MW417.41 g/mol
LogP1.55
Rot. Bonds6

About [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate

[4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate (PubChem CID 174784864) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate.

Molecular Properties

Compound Name[4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate
PubChem CID174784864
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name[4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate
SMILESCCC(c1ccc(O)cc1)(c1ccc(O[N+](=O)[O-])cc1)[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21
InChIInChI=1S/C21H23NO8/c1-2-20(13-3-7-15(23)8-4-13,14-5-9-16(10-6-14)30-22(26)27)21(25)12-29-18-17(24)11-28-19(18)21/h3-10,17-19,23-25H,2,11-12H2,1H3/t17-,18+,19-,20?,21-/m0/s1
InChIKeyAVCJLVODKFTSTO-GKCYTULTSA-N
XLogP1.55
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.55
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'}

Analyze [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-4-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]heptane-2,3,5,6-tetrol
CID 123830289
2,5-Bis(hydroxymethyl)-2-(2-hydroxyphenyl)oxolane-3,4-diol;2,5-bis(hydroxymethyl)-2-(4-hydroxyphenyl)oxolane-3,4-diol
CID 268094
4-[2-(4-Hydroxyphenyl)propan-2-yl]phenol;1-(2-hydroxypropoxy)propan-2-ol
CID 23616517
(3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 59041435
2-(2-Hydroxyethoxy)ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 67790106
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane-1,3-diol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-(2-hydroxypropoxy)propan-1-ol
CID 68113138
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;4-[1-(4-hydroxyphenyl)propyl]phenol
CID 70548224
4-[2-(4-Hydroxyphenyl)propan-2-yl]phenol;3-(oxiran-2-ylmethoxy)propane-1,2-diol
CID 118797169
[6-Acetyloxy-5-[bis(4-hydroxyphenyl)methyl]-3,7-dihydroxy-5-methyloxocan-4-yl] acetate
CID 141045765
Butane-1,2,4-triol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 157692584
4-[2-(4-Hydroxyphenyl)propan-2-yl]phenol;2-(2-hydroxypropoxy)propan-1-ol
CID 159669536
[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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate?
The IUPAC name of [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate (CID 174784864) is [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate.
What is the SMILES notation for [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate?
The canonical SMILES for [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate is CCC(c1ccc(O)cc1)(c1ccc(O[N+](=O)[O-])cc1)[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.
What is the InChIKey of [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate?
The InChIKey is AVCJLVODKFTSTO-GKCYTULTSA-N. The full InChI is InChI=1S/C21H23NO8/c1-2-20(13-3-7-15(23)8-4-13,14-5-9-16(10-6-14)30-22(26)27)21(25)12-29-18-17(24)11-28-19(18)21/h3-10,17-19,23-25H,2,11-12H2,1H3/t17-,18+,19-,20?,21-/m0/s1.
What are the key properties of [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate?
[4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate has a molecular weight of 417.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-1-(4-hydroxyphenyl)propyl]phenyl] nitrate is sourced from PubChem (CID 174784864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).