(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol

C24H30O6 — CID 66656976

IUPAC(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESCc1cc(C)cc(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc2cc(C)cc(C)c2)c1
InChIInChI=1S/C24H30O6/c1-13-5-14(2)8-17(7-13)11-19(25)21(27)23(29)24(30)22(28)20(26)12-18-9-15(3)6-16(4)10-18/h5-12,21-30H,1-4H3/t21-,22+,23-,24-/m1/s1
InChIKeyUSHKDDIEIWGJIY-UEQSERJNSA-N
MW414.50 g/mol
LogP2.86
Rot. Bonds7

About (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol

(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol (PubChem CID 66656976) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
PubChem CID66656976
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESCc1cc(C)cc(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc2cc(C)cc(C)c2)c1
InChIInChI=1S/C24H30O6/c1-13-5-14(2)8-17(7-13)11-19(25)21(27)23(29)24(30)22(28)20(26)12-18-9-15(3)6-16(4)10-18/h5-12,21-30H,1-4H3/t21-,22+,23-,24-/m1/s1
InChIKeyUSHKDDIEIWGJIY-UEQSERJNSA-N
XLogP2.86
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 52.86
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

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CID 69363774
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CID 77160660
(3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 67463594
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CID 141130875
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CID 79334541
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CID 175044347
1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347611
1,3,5-tris[2-(3,5-dimethylphenyl)ethenyl]benzene
CID 71422497
3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The IUPAC name of (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol (CID 66656976) is (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol.
What is the SMILES notation for (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The canonical SMILES for (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol is Cc1cc(C)cc(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc2cc(C)cc(C)c2)c1.
What is the InChIKey of (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The InChIKey is USHKDDIEIWGJIY-UEQSERJNSA-N. The full InChI is InChI=1S/C24H30O6/c1-13-5-14(2)8-17(7-13)11-19(25)21(27)23(29)24(30)22(28)20(26)12-18-9-15(3)6-16(4)10-18/h5-12,21-30H,1-4H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol has a molecular weight of 414.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol is sourced from PubChem (CID 66656976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).