(3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol

C20H20N2O10 — CID 142081430

IUPAC(3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
SMILESO=[N+]([O-])[C@](O)(C(O)=Cc1ccccc1)[C@@](O)([C@H](O)[C@H](O)C(O)=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H20N2O10/c23-15(11-13-7-3-1-4-8-13)17(25)18(26)20(28,22(31)32)19(27,21(29)30)16(24)12-14-9-5-2-6-10-14/h1-12,17-18,23-28H/t17-,18-,19+,20+/m1/s1
InChIKeyWZSFMJDUKJCGGA-ZRNYENFQSA-N
MW448.38 g/mol
LogP0.84
Rot. Bonds9

About (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol

(3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol (PubChem CID 142081430) has the molecular formula C20H20N2O10 and a molecular weight of 448.38 g/mol. Its IUPAC name is (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol.

Molecular Properties

Compound Name(3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
PubChem CID142081430
Molecular FormulaC20H20N2O10
Molecular Weight448.38 g/mol
Exact Mass448.11
IUPAC Name(3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
SMILESO=[N+]([O-])[C@](O)(C(O)=Cc1ccccc1)[C@@](O)([C@H](O)[C@H](O)C(O)=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H20N2O10/c23-15(11-13-7-3-1-4-8-13)17(25)18(26)20(28,22(31)32)19(27,21(29)30)16(24)12-14-9-5-2-6-10-14/h1-12,17-18,23-28H/t17-,18-,19+,20+/m1/s1
InChIKeyWZSFMJDUKJCGGA-ZRNYENFQSA-N
XLogP0.84
TPSA207.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
CID 68940500
2,3-dihydroxy-4-phenylbut-3-enoic acid
CID 70396355
[(Z)-2-chloro-2-nitroethenyl]benzene
CID 10877784
2-nitroprop-1-enylbenzene
CID 12807
3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid
CID 70422301
[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
1,2-bis(1-nitro-2-phenylethenyl)benzene
CID 154163750
(Z)-4-phenylbut-3-ene-1,2,3-triol
CID 5463840
(3S,4S,5S,6R)-7-methoxy-1,8-diphenylocta-1,7-diene-2,3,4,5,6-pentol
CID 66583957
[(E)-4-methyl-4-nitropent-1-enyl]benzene
CID 12811933
calcium 2-phenylethene-1,1-disulfonate
CID 126569177
(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
CID 25111497

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol?
The IUPAC name of (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol (CID 142081430) is (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol.
What is the SMILES notation for (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol?
The canonical SMILES for (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol is O=[N+]([O-])[C@](O)(C(O)=Cc1ccccc1)[C@@](O)([C@H](O)[C@H](O)C(O)=Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol?
The InChIKey is WZSFMJDUKJCGGA-ZRNYENFQSA-N. The full InChI is InChI=1S/C20H20N2O10/c23-15(11-13-7-3-1-4-8-13)17(25)18(26)20(28,22(31)32)19(27,21(29)30)16(24)12-14-9-5-2-6-10-14/h1-12,17-18,23-28H/t17-,18-,19+,20+/m1/s1.
What are the key properties of (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol?
(3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol has a molecular weight of 448.38 g/mol, XLogP of 0.84, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol is sourced from PubChem (CID 142081430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).