[(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate

C31H34O5S2 — CID 160511017

IUPAC[(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate
SMILESC=C1C(=C)[C@]23CC[C@H]1CC2[C@]1(COC(=O)c2cccs2)CCC[C@@](C)(COC(=O)c2cccs2)C1CC3=O
InChIInChI=1S/C31H34O5S2/c1-19-20(2)31-12-9-21(19)15-25(31)30(18-36-28(34)23-8-5-14-38-23)11-6-10-29(3,24(30)16-26(31)32)17-35-27(33)22-7-4-13-37-22/h4-5,7-8,13-14,21,24-25H,1-2,6,9-12,15-18H2,3H3/t21-,24?,25?,29-,30-,31+/m0/s1
InChIKeyOGZVUHATWIIBKY-SHACSYFRSA-N
MW550.74 g/mol
LogP7.12
Rot. Bonds6

About [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate

[(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate (PubChem CID 160511017) has the molecular formula C31H34O5S2 and a molecular weight of 550.74 g/mol. Its IUPAC name is [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate
PubChem CID160511017
Molecular FormulaC31H34O5S2
Molecular Weight550.74 g/mol
Exact Mass550.18
IUPAC Name[(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate
SMILESC=C1C(=C)[C@]23CC[C@H]1CC2[C@]1(COC(=O)c2cccs2)CCC[C@@](C)(COC(=O)c2cccs2)C1CC3=O
InChIInChI=1S/C31H34O5S2/c1-19-20(2)31-12-9-21(19)15-25(31)30(18-36-28(34)23-8-5-14-38-23)11-6-10-29(3,24(30)16-26(31)32)17-35-27(33)22-7-4-13-37-22/h4-5,7-8,13-14,21,24-25H,1-2,6,9-12,15-18H2,3H3/t21-,24?,25?,29-,30-,31+/m0/s1
InChIKeyOGZVUHATWIIBKY-SHACSYFRSA-N
XLogP7.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate with MolForge

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Related Compounds

[5-methyl-3,13,14-trimethylidene-2-oxo-5-(thiophene-2-carboximidoyloxymethyl)-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate
CID 123996097
[(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
(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
CID 121444855
aminomethyl thiophene-2-carboxylate
CID 142796710
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
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CID 126454865
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CID 126818614
8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)
CID 144732270
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
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CID 20673042
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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate?
The IUPAC name of [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate (CID 160511017) is [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate?
The canonical SMILES for [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate is C=C1C(=C)[C@]23CC[C@H]1CC2[C@]1(COC(=O)c2cccs2)CCC[C@@](C)(COC(=O)c2cccs2)C1CC3=O.
What is the InChIKey of [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate?
The InChIKey is OGZVUHATWIIBKY-SHACSYFRSA-N. The full InChI is InChI=1S/C31H34O5S2/c1-19-20(2)31-12-9-21(19)15-25(31)30(18-36-28(34)23-8-5-14-38-23)11-6-10-29(3,24(30)16-26(31)32)17-35-27(33)22-7-4-13-37-22/h4-5,7-8,13-14,21,24-25H,1-2,6,9-12,15-18H2,3H3/t21-,24?,25?,29-,30-,31+/m0/s1.
What are the key properties of [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate?
[(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate has a molecular weight of 550.74 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 160511017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).