prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H50N2O5S — CID 25092070

IUPACprop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C31H50N2O5S/c1-9-15-33(30(7,8)20-29(4,5)6)27(36)25-31-21(3)19-22(39-31)23(28(37)38-18-10-2)24(31)26(35)32(25)16-13-11-12-14-17-34/h9-10,21-25,34H,1-2,11-20H2,3-8H3/t21?,22-,23+,24+,25?,31?/m1/s1
InChIKeyRKBCQIHAHQAIKO-OYYSQVKRSA-N
MW562.82 g/mol
LogP4.83
Rot. Bonds14

About prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25092070) has the molecular formula C31H50N2O5S and a molecular weight of 562.82 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25092070
Molecular FormulaC31H50N2O5S
Molecular Weight562.82 g/mol
Exact Mass562.34
IUPAC Nameprop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C31H50N2O5S/c1-9-15-33(30(7,8)20-29(4,5)6)27(36)25-31-21(3)19-22(39-31)23(28(37)38-18-10-2)24(31)26(35)32(25)16-13-11-12-14-17-34/h9-10,21-25,34H,1-2,11-20H2,3-8H3/t21?,22-,23+,24+,25?,31?/m1/s1
InChIKeyRKBCQIHAHQAIKO-OYYSQVKRSA-N
XLogP4.83
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.82
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083316
pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091142
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075228
hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25086015
(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25086173
prop-2-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089832
hex-5-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075354
pent-4-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089856
prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082228
prop-2-enyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087390
prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091163
prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782001

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25092070) is prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C.
What is the InChIKey of prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is RKBCQIHAHQAIKO-OYYSQVKRSA-N. The full InChI is InChI=1S/C31H50N2O5S/c1-9-15-33(30(7,8)20-29(4,5)6)27(36)25-31-21(3)19-22(39-31)23(28(37)38-18-10-2)24(31)26(35)32(25)16-13-11-12-14-17-34/h9-10,21-25,34H,1-2,11-20H2,3-8H3/t21?,22-,23+,24+,25?,31?/m1/s1.
What are the key properties of prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 562.82 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25092070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).