[(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate

C28H31NO7 — CID 130235161

IUPAC[(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1noc2ccccc12)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C28H31NO7/c1-13-11-27-14(2)9-18-20(26(18,3)4)17(23(27)32)10-15(12-30)22(31)28(27,34)24(13)35-25(33)21-16-7-5-6-8-19(16)36-29-21/h5-8,10-11,14,17-18,20,22,24,30-31,34H,9,12H2,1-4H3/t14?,17-,18+,20-,22+,24-,27?,28-/m0/s1
InChIKeyYFYBWEPOLKUTJF-WMFUUUOWSA-N
MW493.56 g/mol
LogP2.82
Rot. Bonds3

About [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate

[(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate (PubChem CID 130235161) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Name[(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate
PubChem CID130235161
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name[(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate
SMILESCC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1noc2ccccc12)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C28H31NO7/c1-13-11-27-14(2)9-18-20(26(18,3)4)17(23(27)32)10-15(12-30)22(31)28(27,34)24(13)35-25(33)21-16-7-5-6-8-19(16)36-29-21/h5-8,10-11,14,17-18,20,22,24,30-31,34H,9,12H2,1-4H3/t14?,17-,18+,20-,22+,24-,27?,28-/m0/s1
InChIKeyYFYBWEPOLKUTJF-WMFUUUOWSA-N
XLogP2.82
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate?
The IUPAC name of [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate (CID 130235161) is [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate?
The canonical SMILES for [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate is CC1=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1noc2ccccc12)[C@H]1[C@@H](CC3C)C1(C)C.
What is the InChIKey of [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate?
The InChIKey is YFYBWEPOLKUTJF-WMFUUUOWSA-N. The full InChI is InChI=1S/C28H31NO7/c1-13-11-27-14(2)9-18-20(26(18,3)4)17(23(27)32)10-15(12-30)22(31)28(27,34)24(13)35-25(33)21-16-7-5-6-8-19(16)36-29-21/h5-8,10-11,14,17-18,20,22,24,30-31,34H,9,12H2,1-4H3/t14?,17-,18+,20-,22+,24-,27?,28-/m0/s1.
What are the key properties of [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate?
[(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,9S,10R,12R)-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] 1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 130235161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).