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

C20H22O6 — CID 68940500

IUPAC(3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
SMILESOC(=Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=Cc1ccccc1
InChIInChI=1S/C20H22O6/c21-15(11-13-7-3-1-4-8-13)17(23)19(25)20(26)18(24)16(22)12-14-9-5-2-6-10-14/h1-12,17-26H/t17-,18-,19-,20-/m1/s1
InChIKeyNWXADGGHXYSLSP-UAFMIMERSA-N
MW358.39 g/mol
LogP1.63
Rot. Bonds7

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

(3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol (PubChem CID 68940500) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol.

Molecular Properties

Compound Name(3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
PubChem CID68940500
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
SMILESOC(=Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=Cc1ccccc1
InChIInChI=1S/C20H22O6/c21-15(11-13-7-3-1-4-8-13)17(23)19(25)20(26)18(24)16(22)12-14-9-5-2-6-10-14/h1-12,17-26H/t17-,18-,19-,20-/m1/s1
InChIKeyNWXADGGHXYSLSP-UAFMIMERSA-N
XLogP1.63
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5S,6R)-7-methoxy-1,8-diphenylocta-1,7-diene-2,3,4,5,6-pentol
CID 66583957
(3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 67463594
2,3-dihydroxy-4-phenylbut-3-enoic acid
CID 70396355
(Z)-4-phenylbut-3-ene-1,2,3-triol
CID 5463840
3-fluoro-2,4-dihydroxy-5-phenylpent-4-enoic acid
CID 70422301
(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 66656976
7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 175044347
(1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol
CID 70477233
(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 69363774
(3S)-3-(dimethylamino)-1-phenylbut-1-en-2-ol
CID 155453900
(3S,4S,5R,6S)-3,4-dinitro-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol
CID 142081430
(Z,2S,3R,4R,5R)-7-(3,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 140610438

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol?
The IUPAC name of (3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol (CID 68940500) is (3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol.
What is the SMILES notation for (3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol?
The canonical SMILES for (3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol is OC(=Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=Cc1ccccc1.
What is the InChIKey of (3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol?
The InChIKey is NWXADGGHXYSLSP-UAFMIMERSA-N. The full InChI is InChI=1S/C20H22O6/c21-15(11-13-7-3-1-4-8-13)17(23)19(25)20(26)18(24)16(22)12-14-9-5-2-6-10-14/h1-12,17-26H/t17-,18-,19-,20-/m1/s1.
What are the key properties of (3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol?
(3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol has a molecular weight of 358.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6S)-1,8-diphenylocta-1,7-diene-2,3,4,5,6,7-hexol is sourced from PubChem (CID 68940500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).