[(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate

C27H40O10 — CID 10369537

IUPAC[(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1O)[C@@](C)(O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H]2OC(C)(C)O[C@]21C
InChIInChI=1S/C27H40O10/c1-9-11-16(28)33-15-12-25(7,31)18-17(14(4)20(19(18)29)34-22(30)13(3)10-2)21-27(15,32)26(8)23(35-21)36-24(5,6)37-26/h10,15,18-21,23,29,31-32H,9,11-12H2,1-8H3/b13-10-/t15-,18+,19-,20-,21-,23-,25-,26+,27+/m0/s1
InChIKeyGJEVGJIWKJIBSD-IFXLTJJTSA-N
MW524.61 g/mol
LogP2.04
Rot. Bonds5

About [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate

[(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 10369537) has the molecular formula C27H40O10 and a molecular weight of 524.61 g/mol. Its IUPAC name is [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID10369537
Molecular FormulaC27H40O10
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Name[(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1O)[C@@](C)(O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H]2OC(C)(C)O[C@]21C
InChIInChI=1S/C27H40O10/c1-9-11-16(28)33-15-12-25(7,31)18-17(14(4)20(19(18)29)34-22(30)13(3)10-2)21-27(15,32)26(8)23(35-21)36-24(5,6)37-26/h10,15,18-21,23,29,31-32H,9,11-12H2,1-8H3/b13-10-/t15-,18+,19-,20-,21-,23-,25-,26+,27+/m0/s1
InChIKeyGJEVGJIWKJIBSD-IFXLTJJTSA-N
XLogP2.04
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate (CID 10369537) is [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1O)[C@@](C)(O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H]2OC(C)(C)O[C@]21C.
What is the InChIKey of [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is GJEVGJIWKJIBSD-IFXLTJJTSA-N. The full InChI is InChI=1S/C27H40O10/c1-9-11-16(28)33-15-12-25(7,31)18-17(14(4)20(19(18)29)34-22(30)13(3)10-2)21-27(15,32)26(8)23(35-21)36-24(5,6)37-26/h10,15,18-21,23,29,31-32H,9,11-12H2,1-8H3/b13-10-/t15-,18+,19-,20-,21-,23-,25-,26+,27+/m0/s1.
What are the key properties of [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate?
[(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 524.61 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R,7S,9S,10R,11S,15S)-9-butanoyloxy-5,7,10-trihydroxy-3,7,11,13,13-pentamethyl-12,14,16-trioxatetracyclo[8.6.0.02,6.011,15]hexadec-2-en-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 10369537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).