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

C34H38O6 — CID 139603470

IUPAC(3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESCCCc1cccc2c(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=Cc3cccc4c(CCC)cccc34)cccc12
InChIInChI=1S/C34H38O6/c1-3-9-21-11-5-17-27-23(13-7-15-25(21)27)19-29(35)31(37)33(39)34(40)32(38)30(36)20-24-14-8-16-26-22(10-4-2)12-6-18-28(24)26/h5-8,11-20,31-40H,3-4,9-10H2,1-2H3/t31-,32-,33-,34-/m1/s1
InChIKeyKKIMNJYNNHWINR-YFRBGRBWSA-N
MW542.67 g/mol
LogP5.84
Rot. Bonds11

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

(3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol (PubChem CID 139603470) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is (3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol.

Molecular Properties

Compound Name(3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol
PubChem CID139603470
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Name(3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESCCCc1cccc2c(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=Cc3cccc4c(CCC)cccc34)cccc12
InChIInChI=1S/C34H38O6/c1-3-9-21-11-5-17-27-23(13-7-15-25(21)27)19-29(35)31(37)33(39)34(40)32(38)30(36)20-24-14-8-16-26-22(10-4-2)12-6-18-28(24)26/h5-8,11-20,31-40H,3-4,9-10H2,1-2H3/t31-,32-,33-,34-/m1/s1
InChIKeyKKIMNJYNNHWINR-YFRBGRBWSA-N
XLogP5.84
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The IUPAC name of (3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol (CID 139603470) is (3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol.
What is the SMILES notation for (3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The canonical SMILES for (3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol is CCCc1cccc2c(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=Cc3cccc4c(CCC)cccc34)cccc12.
What is the InChIKey of (3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The InChIKey is KKIMNJYNNHWINR-YFRBGRBWSA-N. The full InChI is InChI=1S/C34H38O6/c1-3-9-21-11-5-17-27-23(13-7-15-25(21)27)19-29(35)31(37)33(39)34(40)32(38)30(36)20-24-14-8-16-26-22(10-4-2)12-6-18-28(24)26/h5-8,11-20,31-40H,3-4,9-10H2,1-2H3/t31-,32-,33-,34-/m1/s1.
What are the key properties of (3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol?
(3S,4S,5S,6S)-1,8-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol has a molecular weight of 542.67 g/mol, XLogP of 5.84, 11 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-bis(5-propylnaphthalen-1-yl)octa-1,7-diene-2,3,4,5,6,7-hexol is sourced from PubChem (CID 139603470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).