tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate

C35H44O9 — CID 11786806

IUPACtert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate
SMILESC/C=C/CCCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)OC(C)(C)C)CC2=C(C(=O)OC2=O)[C@@H]3[C@@H]1C[C@@H](C(=O)CC/C=C/C)O4
InChIInChI=1S/C35H44O9/c1-6-8-10-11-12-14-15-21-17-26-34(20-27(37)43-33(3,4)5)19-23-28(31(39)41-30(23)38)29-22(21)18-25(24(36)16-13-9-7-2)42-35(26,29)44-32(34)40/h6-9,17,21-22,25,29H,10-16,18-20H2,1-5H3/b8-6+,9-7+/t21-,22+,25-,29-,34-,35?/m0/s1
InChIKeyLQPXBXSBXVMIAP-ITZMXSPRSA-N
MW608.73 g/mol
LogP5.77
Rot. Bonds12

About tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate

tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate (PubChem CID 11786806) has the molecular formula C35H44O9 and a molecular weight of 608.73 g/mol. Its IUPAC name is tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate
PubChem CID11786806
Molecular FormulaC35H44O9
Molecular Weight608.73 g/mol
Exact Mass608.30
IUPAC Nametert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate
SMILESC/C=C/CCCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)OC(C)(C)C)CC2=C(C(=O)OC2=O)[C@@H]3[C@@H]1C[C@@H](C(=O)CC/C=C/C)O4
InChIInChI=1S/C35H44O9/c1-6-8-10-11-12-14-15-21-17-26-34(20-27(37)43-33(3,4)5)19-23-28(31(39)41-30(23)38)29-22(21)18-25(24(36)16-13-9-7-2)42-35(26,29)44-32(34)40/h6-9,17,21-22,25,29H,10-16,18-20H2,1-5H3/b8-6+,9-7+/t21-,22+,25-,29-,34-,35?/m0/s1
InChIKeyLQPXBXSBXVMIAP-ITZMXSPRSA-N
XLogP5.77
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate (CID 11786806) is tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate is C/C=C/CCCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)OC(C)(C)C)CC2=C(C(=O)OC2=O)[C@@H]3[C@@H]1C[C@@H](C(=O)CC/C=C/C)O4.
What is the InChIKey of tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate?
The InChIKey is LQPXBXSBXVMIAP-ITZMXSPRSA-N. The full InChI is InChI=1S/C35H44O9/c1-6-8-10-11-12-14-15-21-17-26-34(20-27(37)43-33(3,4)5)19-23-28(31(39)41-30(23)38)29-22(21)18-25(24(36)16-13-9-7-2)42-35(26,29)44-32(34)40/h6-9,17,21-22,25,29H,10-16,18-20H2,1-5H3/b8-6+,9-7+/t21-,22+,25-,29-,34-,35?/m0/s1.
What are the key properties of tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate?
tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate has a molecular weight of 608.73 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate is sourced from PubChem (CID 11786806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).