(Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C23H32O3S — CID 44385825

IUPAC(Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESC1CC2C(C(C1O2)C/C=C\CCCC(=O)O)CSCCCC3=CC=CC=C3
InChIInChI=1S/C23H32O3S/c24-23(25)13-7-2-1-6-12-19-20(22-15-14-21(19)26-22)17-27-16-8-11-18-9-4-3-5-10-18/h1,3-6,9-10,19-22H,2,7-8,11-17H2,(H,24,25)/b6-1-
InChIKeyZWHFCWWJHFZLIA-BHQIHCQQSA-N
MW388.60 g/mol
LogP5.00
Rot. Bonds12

About (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 44385825) has the molecular formula C23H32O3S and a molecular weight of 388.60 g/mol. Its IUPAC name is (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID44385825
Molecular FormulaC23H32O3S
Molecular Weight388.60 g/mol
Exact Mass388.21
IUPAC Name(Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESC1CC2C(C(C1O2)C/C=C\CCCC(=O)O)CSCCCC3=CC=CC=C3
InChIInChI=1S/C23H32O3S/c24-23(25)13-7-2-1-6-12-19-20(22-15-14-21(19)26-22)17-27-16-8-11-18-9-4-3-5-10-18/h1,3-6,9-10,19-22H,2,7-8,11-17H2,(H,24,25)/b6-1-
InChIKeyZWHFCWWJHFZLIA-BHQIHCQQSA-N
XLogP5.00
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity472

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 44385825) is (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is C1CC2C(C(C1O2)C/C=C\CCCC(=O)O)CSCCCC3=CC=CC=C3.
What is the InChIKey of (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is ZWHFCWWJHFZLIA-BHQIHCQQSA-N. The full InChI is InChI=1S/C23H32O3S/c24-23(25)13-7-2-1-6-12-19-20(22-15-14-21(19)26-22)17-27-16-8-11-18-9-4-3-5-10-18/h1,3-6,9-10,19-22H,2,7-8,11-17H2,(H,24,25)/b6-1-.
What are the key properties of (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 388.60 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 44385825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).