[(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate

C31H34O6S — CID 173382925

IUPAC[(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1sccc1-c1ccccc1)C1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C31H34O6S/c1-16-14-30-17(2)12-22-23(29(22,3)4)21(26(30)34)13-19(15-32)25(33)31(30,36)27(16)37-28(35)24-20(10-11-38-24)18-8-6-5-7-9-18/h5-11,13-14,17,21-23,25,27,32-33,36H,12,15H2,1-4H3/t17-,21+,22-,23?,25-,27+,30+,31+/m1/s1
InChIKeyZKZOBVNMAKMCSH-PYJDXZPSSA-N
MW534.67 g/mol
LogP4.41
Rot. Bonds4

About [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate

[(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate (PubChem CID 173382925) has the molecular formula C31H34O6S and a molecular weight of 534.67 g/mol. Its IUPAC name is [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate
PubChem CID173382925
Molecular FormulaC31H34O6S
Molecular Weight534.67 g/mol
Exact Mass534.21
IUPAC Name[(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1sccc1-c1ccccc1)C1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C31H34O6S/c1-16-14-30-17(2)12-22-23(29(22,3)4)21(26(30)34)13-19(15-32)25(33)31(30,36)27(16)37-28(35)24-20(10-11-38-24)18-8-6-5-7-9-18/h5-11,13-14,17,21-23,25,27,32-33,36H,12,15H2,1-4H3/t17-,21+,22-,23?,25-,27+,30+,31+/m1/s1
InChIKeyZKZOBVNMAKMCSH-PYJDXZPSSA-N
XLogP4.41
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate?
The IUPAC name of [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate (CID 173382925) is [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate.
What is the SMILES notation for [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate?
The canonical SMILES for [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1sccc1-c1ccccc1)C1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate?
The InChIKey is ZKZOBVNMAKMCSH-PYJDXZPSSA-N. The full InChI is InChI=1S/C31H34O6S/c1-16-14-30-17(2)12-22-23(29(22,3)4)21(26(30)34)13-19(15-32)25(33)31(30,36)27(16)37-28(35)24-20(10-11-38-24)18-8-6-5-7-9-18/h5-11,13-14,17,21-23,25,27,32-33,36H,12,15H2,1-4H3/t17-,21+,22-,23?,25-,27+,30+,31+/m1/s1.
What are the key properties of [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate?
[(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate has a molecular weight of 534.67 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate is sourced from PubChem (CID 173382925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).