[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate

C25H28O5S — CID 121444813

IUPAC[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)c1cccs1
InChIInChI=1S/C25H28O5S/c1-14-15-6-9-25(20(14)26)18(11-15)24-8-4-7-23(2,13-29-22(24)28)17(24)12-19(25)30-21(27)16-5-3-10-31-16/h3,5,10,15,17-19H,1,4,6-9,11-13H2,2H3/t15-,17?,18?,19+,23-,24-,25+/m0/s1
InChIKeyLEUBTTUKSVVIEH-CXAUNMJXSA-N
MW440.56 g/mol
LogP4.57
Rot. Bonds2

About [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate

[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate (PubChem CID 121444813) has the molecular formula C25H28O5S and a molecular weight of 440.56 g/mol. Its IUPAC name is [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate
PubChem CID121444813
Molecular FormulaC25H28O5S
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)c1cccs1
InChIInChI=1S/C25H28O5S/c1-14-15-6-9-25(20(14)26)18(11-15)24-8-4-7-23(2,13-29-22(24)28)17(24)12-19(25)30-21(27)16-5-3-10-31-16/h3,5,10,15,17-19H,1,4,6-9,11-13H2,2H3/t15-,17?,18?,19+,23-,24-,25+/m0/s1
InChIKeyLEUBTTUKSVVIEH-CXAUNMJXSA-N
XLogP4.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate?
The IUPAC name of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate (CID 121444813) is [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate?
The canonical SMILES for [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate is C=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)c1cccs1.
What is the InChIKey of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate?
The InChIKey is LEUBTTUKSVVIEH-CXAUNMJXSA-N. The full InChI is InChI=1S/C25H28O5S/c1-14-15-6-9-25(20(14)26)18(11-15)24-8-4-7-23(2,13-29-22(24)28)17(24)12-19(25)30-21(27)16-5-3-10-31-16/h3,5,10,15,17-19H,1,4,6-9,11-13H2,2H3/t15-,17?,18?,19+,23-,24-,25+/m0/s1.
What are the key properties of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate?
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate has a molecular weight of 440.56 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] thiophene-2-carboxylate is sourced from PubChem (CID 121444813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).