[1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate

C22H37ClO8S — CID 19800980

IUPAC[1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate
SMILESC=CC[S+](CC=C)CC1(O)CCC(O)C(OC)C1C1(C)OC1CC=C(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H37O4S.ClHO4/c1-7-13-27(14-8-2)15-22(24)12-11-17(23)19(25-6)20(22)21(5)18(26-21)10-9-16(3)4;2-1(3,4)5/h7-9,17-20,23-24H,1-2,10-15H2,3-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPWAXCTVIHWITNT-UHFFFAOYSA-M
MW497.05 g/mol
LogP-1.75
Rot. Bonds10

About [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate

[1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate (PubChem CID 19800980) has the molecular formula C22H37ClO8S and a molecular weight of 497.05 g/mol. Its IUPAC name is [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate.

Molecular Properties

Compound Name[1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate
PubChem CID19800980
Molecular FormulaC22H37ClO8S
Molecular Weight497.05 g/mol
Exact Mass496.19
IUPAC Name[1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate
SMILESC=CC[S+](CC=C)CC1(O)CCC(O)C(OC)C1C1(C)OC1CC=C(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H37O4S.ClHO4/c1-7-13-27(14-8-2)15-22(24)12-11-17(23)19(25-6)20(22)21(5)18(26-21)10-9-16(3)4;2-1(3,4)5/h7-9,17-20,23-24H,1-2,10-15H2,3-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyPWAXCTVIHWITNT-UHFFFAOYSA-M
XLogP-1.75
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.05
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate?
The IUPAC name of [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate (CID 19800980) is [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate.
What is the SMILES notation for [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate?
The canonical SMILES for [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate is C=CC[S+](CC=C)CC1(O)CCC(O)C(OC)C1C1(C)OC1CC=C(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate?
The InChIKey is PWAXCTVIHWITNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H37O4S.ClHO4/c1-7-13-27(14-8-2)15-22(24)12-11-17(23)19(25-6)20(22)21(5)18(26-21)10-9-16(3)4;2-1(3,4)5/h7-9,17-20,23-24H,1-2,10-15H2,3-6H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate?
[1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate has a molecular weight of 497.05 g/mol, XLogP of -1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dihydroxy-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]methyl-bis(prop-2-enyl)sulfanium perchlorate is sourced from PubChem (CID 19800980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).