[(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate

C26H34O6 — CID 52916284

IUPAC[(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@]4(O)COC(=O)c1ccco1
InChIInChI=1S/C26H34O6/c1-23-10-5-11-24(2,22(28)30-3)19(23)9-12-25-14-17(7-8-20(23)25)26(29,15-25)16-32-21(27)18-6-4-13-31-18/h4,6,8,13,17,19,29H,5,7,9-12,14-16H2,1-3H3/t17-,19+,23-,24-,25+,26+/m1/s1
InChIKeyDCMAUIHDHDIFHZ-WYFMPEHTSA-N
MW442.55 g/mol
LogP4.67
Rot. Bonds4

About [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate

[(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate (PubChem CID 52916284) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate
PubChem CID52916284
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name[(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@]4(O)COC(=O)c1ccco1
InChIInChI=1S/C26H34O6/c1-23-10-5-11-24(2,22(28)30-3)19(23)9-12-25-14-17(7-8-20(23)25)26(29,15-25)16-32-21(27)18-6-4-13-31-18/h4,6,8,13,17,19,29H,5,7,9-12,14-16H2,1-3H3/t17-,19+,23-,24-,25+,26+/m1/s1
InChIKeyDCMAUIHDHDIFHZ-WYFMPEHTSA-N
XLogP4.67
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate?
The IUPAC name of [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate (CID 52916284) is [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate.
What is the SMILES notation for [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate?
The canonical SMILES for [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@]4(O)COC(=O)c1ccco1.
What is the InChIKey of [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate?
The InChIKey is DCMAUIHDHDIFHZ-WYFMPEHTSA-N. The full InChI is InChI=1S/C26H34O6/c1-23-10-5-11-24(2,22(28)30-3)19(23)9-12-25-14-17(7-8-20(23)25)26(29,15-25)16-32-21(27)18-6-4-13-31-18/h4,6,8,13,17,19,29H,5,7,9-12,14-16H2,1-3H3/t17-,19+,23-,24-,25+,26+/m1/s1.
What are the key properties of [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate?
[(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate has a molecular weight of 442.55 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,9R,13R,14R)-14-hydroxy-5-methoxycarbonyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl]methyl furan-2-carboxylate is sourced from PubChem (CID 52916284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).