7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C26H34O4S — CID 56609855

IUPAC7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](CS(=O)CCC#CCCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C26H34O4S/c27-26(28)16-10-2-1-9-15-22-23(25-18-17-24(22)30-25)20-31(29)19-11-4-3-6-12-21-13-7-5-8-14-21/h1,5,7-9,13-14,22-25H,2,6,10-12,15-20H2,(H,27,28)/t22-,23-,24-,25+,31?/m1/s1
InChIKeyCVNCSBJCERIOIN-DNWFFMNZSA-N
MW442.62 g/mol
LogP4.76
Rot. Bonds12

About 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 56609855) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID56609855
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](CS(=O)CCC#CCCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C26H34O4S/c27-26(28)16-10-2-1-9-15-22-23(25-18-17-24(22)30-25)20-31(29)19-11-4-3-6-12-21-13-7-5-8-14-21/h1,5,7-9,13-14,22-25H,2,6,10-12,15-20H2,(H,27,28)/t22-,23-,24-,25+,31?/m1/s1
InChIKeyCVNCSBJCERIOIN-DNWFFMNZSA-N
XLogP4.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 56609855) is 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@@H](CS(=O)CCC#CCCc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is CVNCSBJCERIOIN-DNWFFMNZSA-N. The full InChI is InChI=1S/C26H34O4S/c27-26(28)16-10-2-1-9-15-22-23(25-18-17-24(22)30-25)20-31(29)19-11-4-3-6-12-21-13-7-5-8-14-21/h1,5,7-9,13-14,22-25H,2,6,10-12,15-20H2,(H,27,28)/t22-,23-,24-,25+,31?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 442.62 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 56609855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).