[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate

C28H36O8 — CID 164618489

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)/C=C/C)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C28H36O8/c1-7-9-20(29)35-14-17-12-18-22-25(5,6)28(22,36-21(30)10-8-2)24(32)16(4)27(18,34)19-11-15(3)23(31)26(19,33)13-17/h7-12,16,18-19,22,24,32-34H,13-14H2,1-6H3/b9-7+,10-8+/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
InChIKeyNNPSWYKKXDNFPM-OJVUKSEASA-N
MW500.59 g/mol
LogP2.18
Rot. Bonds5

About [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate (PubChem CID 164618489) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate
PubChem CID164618489
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)/C=C/C)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C28H36O8/c1-7-9-20(29)35-14-17-12-18-22-25(5,6)28(22,36-21(30)10-8-2)24(32)16(4)27(18,34)19-11-15(3)23(31)26(19,33)13-17/h7-12,16,18-19,22,24,32-34H,13-14H2,1-6H3/b9-7+,10-8+/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
InChIKeyNNPSWYKKXDNFPM-OJVUKSEASA-N
XLogP2.18
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate (CID 164618489) is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate is C/C=C/C(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)/C=C/C)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate?
The InChIKey is NNPSWYKKXDNFPM-OJVUKSEASA-N. The full InChI is InChI=1S/C28H36O8/c1-7-9-20(29)35-14-17-12-18-22-25(5,6)28(22,36-21(30)10-8-2)24(32)16(4)27(18,34)19-11-15(3)23(31)26(19,33)13-17/h7-12,16,18-19,22,24,32-34H,13-14H2,1-6H3/b9-7+,10-8+/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate has a molecular weight of 500.59 g/mol, XLogP of 2.18, 5 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-[(E)-but-2-enoyl]oxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (E)-but-2-enoate is sourced from PubChem (CID 164618489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).