[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate

C37H48O8 — CID 71712507

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCCCC/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C37H48O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-9,15,18,21-22H2,1-5H3/b11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1
InChIKeyYCOLTBGTEROMHU-SCVXIUEASA-N
MW620.78 g/mol
LogP5.26
Rot. Bonds11

About [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (PubChem CID 71712507) has the molecular formula C37H48O8 and a molecular weight of 620.78 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
PubChem CID71712507
Molecular FormulaC37H48O8
Molecular Weight620.78 g/mol
Exact Mass620.33
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
SMILESCCCCC/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C37H48O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-9,15,18,21-22H2,1-5H3/b11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1
InChIKeyYCOLTBGTEROMHU-SCVXIUEASA-N
XLogP5.26
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate (CID 71712507) is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is CCCCC/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
The InChIKey is YCOLTBGTEROMHU-SCVXIUEASA-N. The full InChI is InChI=1S/C37H48O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-9,15,18,21-22H2,1-5H3/b11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate has a molecular weight of 620.78 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(Z)-dec-4-enoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate is sourced from PubChem (CID 71712507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).