4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol

C24H37NO4S — CID 19801049

IUPAC4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
SMILESCOC1C(N)CCC(O)(CSCc2ccccc2CO)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C24H37NO4S/c1-16(2)9-10-20-23(3,29-20)22-21(28-4)19(25)11-12-24(22,27)15-30-14-18-8-6-5-7-17(18)13-26/h5-9,19-22,26-27H,10-15,25H2,1-4H3
InChIKeyQOYCCNAVOSJNSF-UHFFFAOYSA-N
MW435.63 g/mol
LogP3.41
Rot. Bonds9

About 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol

4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol (PubChem CID 19801049) has the molecular formula C24H37NO4S and a molecular weight of 435.63 g/mol. Its IUPAC name is 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
PubChem CID19801049
Molecular FormulaC24H37NO4S
Molecular Weight435.63 g/mol
Exact Mass435.24
IUPAC Name4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol
SMILESCOC1C(N)CCC(O)(CSCc2ccccc2CO)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C24H37NO4S/c1-16(2)9-10-20-23(3,29-20)22-21(28-4)19(25)11-12-24(22,27)15-30-14-18-8-6-5-7-17(18)13-26/h5-9,19-22,26-27H,10-15,25H2,1-4H3
InChIKeyQOYCCNAVOSJNSF-UHFFFAOYSA-N
XLogP3.41
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol?
The IUPAC name of 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol (CID 19801049) is 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol?
The canonical SMILES for 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol is COC1C(N)CCC(O)(CSCc2ccccc2CO)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol?
The InChIKey is QOYCCNAVOSJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4S/c1-16(2)9-10-20-23(3,29-20)22-21(28-4)19(25)11-12-24(22,27)15-30-14-18-8-6-5-7-17(18)13-26/h5-9,19-22,26-27H,10-15,25H2,1-4H3.
What are the key properties of 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol?
4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol has a molecular weight of 435.63 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[2-(hydroxymethyl)phenyl]methylsulfanylmethyl]-3-methoxy-2-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 19801049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).