(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid

C19H26O6S — CID 88704163

IUPAC(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2COC[C@@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C19H26O6S/c1-15-8-10-18(11-9-15)26(22,23)25-14-17-13-24-12-16(17)6-4-2-3-5-7-19(20)21/h2,4,8-11,16-17H,3,5-7,12-14H2,1H3,(H,20,21)/b4-2-/t16-,17-/m0/s1
InChIKeyLDHVVBGLPGWAIH-OLPJUOKLSA-N
MW382.48 g/mol
LogP3.16
Rot. Bonds10

About (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid (PubChem CID 88704163) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
PubChem CID88704163
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2COC[C@@H]2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C19H26O6S/c1-15-8-10-18(11-9-15)26(22,23)25-14-17-13-24-12-16(17)6-4-2-3-5-7-19(20)21/h2,4,8-11,16-17H,3,5-7,12-14H2,1H3,(H,20,21)/b4-2-/t16-,17-/m0/s1
InChIKeyLDHVVBGLPGWAIH-OLPJUOKLSA-N
XLogP3.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70399996
7-[(3R,4S)-4-(pent-2-enoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 54555946
(5R)-5-methoxy-5-[(1R,2R)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]pentanoic acid
CID 175838475
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70486962
methyl 20-(4-methylphenyl)sulfonyloxyicosa-5,8,11,14-tetraenoate
CID 85129707
7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid
CID 70399564
propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate
CID 59115983
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid (CID 88704163) is (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid is Cc1ccc(S(=O)(=O)OC[C@@H]2COC[C@@H]2C/C=C\CCCC(=O)O)cc1.
What is the InChIKey of (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid?
The InChIKey is LDHVVBGLPGWAIH-OLPJUOKLSA-N. The full InChI is InChI=1S/C19H26O6S/c1-15-8-10-18(11-9-15)26(22,23)25-14-17-13-24-12-16(17)6-4-2-3-5-7-19(20)21/h2,4,8-11,16-17H,3,5-7,12-14H2,1H3,(H,20,21)/b4-2-/t16-,17-/m0/s1.
What are the key properties of (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid has a molecular weight of 382.48 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 88704163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).