[5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate

C31H47NO4S — CID 21433914

IUPAC[5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate
SMILESCCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CCCS1
InChIInChI=1S/C31H47NO4S/c1-6-7-8-11-22(2)23(3)24-20-26(35-28(33)13-9-14-32-15-17-34-18-16-32)29-25-12-10-19-37-30(25)31(4,5)36-27(29)21-24/h20-23H,6-19H2,1-5H3
InChIKeyKOPZEJXBILUZKC-UHFFFAOYSA-N
MW529.79 g/mol
LogP7.43
Rot. Bonds11

About [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate

[5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate (PubChem CID 21433914) has the molecular formula C31H47NO4S and a molecular weight of 529.79 g/mol. Its IUPAC name is [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Name[5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate
PubChem CID21433914
Molecular FormulaC31H47NO4S
Molecular Weight529.79 g/mol
Exact Mass529.32
IUPAC Name[5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate
SMILESCCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CCCS1
InChIInChI=1S/C31H47NO4S/c1-6-7-8-11-22(2)23(3)24-20-26(35-28(33)13-9-14-32-15-17-34-18-16-32)29-25-12-10-19-37-30(25)31(4,5)36-27(29)21-24/h20-23H,6-19H2,1-5H3
InChIKeyKOPZEJXBILUZKC-UHFFFAOYSA-N
XLogP7.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.79
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

[2,5,5-trimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21499410
[4,4-dimethyl-7-(3-methyloctan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate
CID 21433921
[5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-morpholin-4-ylbutanoate;dihydrochloride
CID 21433905
[(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate
CID 76957071
(4,4-dimethyl-7-tetradecan-2-yl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 8-thiomorpholin-4-yloctanoate
CID 21433929
[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21409756
[2,2,4,4-tetramethyl-7-(3-methyloctan-2-yl)-3a,9b-dihydro-1H-thieno[2,3-c]chromen-9-yl] 4-pyrrolidin-1-ylbutanoate;hydrobromide
CID 86733785
[2-(2-cyclohexylethyl)-5,5-dimethyl-8-pentyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 5-morpholin-4-ylpentanoate
CID 54035541
7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol
CID 21433925
(7-hexyl-4,4-dimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-morpholin-4-ylacetate
CID 21433910
4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid
CID 21124209
[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate
CID 76965071

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate?
The IUPAC name of [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate (CID 21433914) is [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate.
What is the SMILES notation for [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate?
The canonical SMILES for [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate is CCCCCC(C)C(C)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2CCCS1.
What is the InChIKey of [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate?
The InChIKey is KOPZEJXBILUZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO4S/c1-6-7-8-11-22(2)23(3)24-20-26(35-28(33)13-9-14-32-15-17-34-18-16-32)29-25-12-10-19-37-30(25)31(4,5)36-27(29)21-24/h20-23H,6-19H2,1-5H3.
What are the key properties of [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate?
[5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate has a molecular weight of 529.79 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3-dihydro-1H-thiopyrano[2,3-c]chromen-10-yl] 4-morpholin-4-ylbutanoate is sourced from PubChem (CID 21433914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).