7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

C24H45NO6S — CID 123325997

IUPAC7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
SMILES[H]/N=C(\COCC(C)C)CC(C)(C)CC(C)(CC)CCSC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C24H45NO6S/c1-7-23(6,14-22(4,5)10-16(25)13-30-12-15(2)3)8-9-32-21-18-20(28)19(27)17(11-26)24(18,29)31-21/h15,17-21,25-29H,7-14H2,1-6H3/b25-16-
InChIKeyMNIZPAZSKLWHJH-XYGWBWBKSA-N
MW475.69 g/mol
LogP3.03
Rot. Bonds14

About 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (PubChem CID 123325997) has the molecular formula C24H45NO6S and a molecular weight of 475.69 g/mol. Its IUPAC name is 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.

Molecular Properties

Compound Name7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
PubChem CID123325997
Molecular FormulaC24H45NO6S
Molecular Weight475.69 g/mol
Exact Mass475.30
IUPAC Name7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
SMILES[H]/N=C(\COCC(C)C)CC(C)(C)CC(C)(CC)CCSC1OC2(O)C(CO)C(O)C(O)C12
InChIInChI=1S/C24H45NO6S/c1-7-23(6,14-22(4,5)10-16(25)13-30-12-15(2)3)8-9-32-21-18-20(28)19(27)17(11-26)24(18,29)31-21/h15,17-21,25-29H,7-14H2,1-6H3/b25-16-
InChIKeyMNIZPAZSKLWHJH-XYGWBWBKSA-N
XLogP3.03
TPSA123.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.69
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol 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 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
The IUPAC name of 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (CID 123325997) is 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.
What is the SMILES notation for 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
The canonical SMILES for 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is [H]/N=C(\COCC(C)C)CC(C)(C)CC(C)(CC)CCSC1OC2(O)C(CO)C(O)C(O)C12.
What is the InChIKey of 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
The InChIKey is MNIZPAZSKLWHJH-XYGWBWBKSA-N. The full InChI is InChI=1S/C24H45NO6S/c1-7-23(6,14-22(4,5)10-16(25)13-30-12-15(2)3)8-9-32-21-18-20(28)19(27)17(11-26)24(18,29)31-21/h15,17-21,25-29H,7-14H2,1-6H3/b25-16-.
What are the key properties of 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol has a molecular weight of 475.69 g/mol, XLogP of 3.03, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-ethyl-7-imino-3,5,5-trimethyl-8-(2-methylpropoxy)octyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is sourced from PubChem (CID 123325997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).