(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate

C27H42O6S — CID 159485070

IUPAC(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate
SMILESC=CCCC1(CO)CCOCC1.C=CCCC1(COS(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C17H24O4S.C10H18O2/c1-3-4-9-17(10-12-20-13-11-17)14-21-22(18,19)16-7-5-15(2)6-8-16;1-2-3-4-10(9-11)5-7-12-8-6-10/h3,5-8H,1,4,9-14H2,2H3;2,11H,1,3-9H2
InChIKeyLXMAMLPKQDDZKV-UHFFFAOYSA-N
MW494.69 g/mol
LogP5.21
Rot. Bonds11

About (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate

(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 159485070) has the molecular formula C27H42O6S and a molecular weight of 494.69 g/mol. Its IUPAC name is (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID159485070
Molecular FormulaC27H42O6S
Molecular Weight494.69 g/mol
Exact Mass494.27
IUPAC Name(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate
SMILESC=CCCC1(CO)CCOCC1.C=CCCC1(COS(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C17H24O4S.C10H18O2/c1-3-4-9-17(10-12-20-13-11-17)14-21-22(18,19)16-7-5-15(2)6-8-16;1-2-3-4-10(9-11)5-7-12-8-6-10/h3,5-8H,1,4,9-14H2,2H3;2,11H,1,3-9H2
InChIKeyLXMAMLPKQDDZKV-UHFFFAOYSA-N
XLogP5.21
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
CID 157477920
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
1-[(1-but-3-enylcyclopentyl)methyl]-3-(4-methylphenyl)sulfonylurea
CID 102483434
dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 159152785
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[1-(2-hydroxyethyl)cyclobutyl] 4-methylbenzenesulfonate
CID 125470094

Frequently Asked Questions

What is the IUPAC name of (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate (CID 159485070) is (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate is C=CCCC1(CO)CCOCC1.C=CCCC1(COS(=O)(=O)c2ccc(C)cc2)CCOCC1.
What is the InChIKey of (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is LXMAMLPKQDDZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S.C10H18O2/c1-3-4-9-17(10-12-20-13-11-17)14-21-22(18,19)16-7-5-15(2)6-8-16;1-2-3-4-10(9-11)5-7-12-8-6-10/h3,5-8H,1,4,9-14H2,2H3;2,11H,1,3-9H2.
What are the key properties of (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate?
(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 494.69 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159485070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).