[(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate

C24H32O8 — CID 164677634

IUPAC[(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C2[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]3CC[C@@H]4C(C)(C)[C@@H]1C(O)C234
InChIInChI=1S/C24H32O8/c1-7-11(2)20(28)31-16-10-15-22(30-13(4)26)32-21(29-12(3)25)14-8-9-17-23(5,6)18(16)19(27)24(14,15)17/h7,10,14,16-19,21-22,27H,8-9H2,1-6H3/b11-7-/t14-,16+,17-,18+,19?,21-,22-,24?/m1/s1
InChIKeyLIYHKSSJHASCFF-FAYQRPQLSA-N
MW448.51 g/mol
LogP2.64
Rot. Bonds4

About [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate

[(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 164677634) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID164677634
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C2[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]3CC[C@@H]4C(C)(C)[C@@H]1C(O)C234
InChIInChI=1S/C24H32O8/c1-7-11(2)20(28)31-16-10-15-22(30-13(4)26)32-21(29-12(3)25)14-8-9-17-23(5,6)18(16)19(27)24(14,15)17/h7,10,14,16-19,21-22,27H,8-9H2,1-6H3/b11-7-/t14-,16+,17-,18+,19?,21-,22-,24?/m1/s1
InChIKeyLIYHKSSJHASCFF-FAYQRPQLSA-N
XLogP2.64
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate (CID 164677634) is [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C=C2[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]3CC[C@@H]4C(C)(C)[C@@H]1C(O)C234.
What is the InChIKey of [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is LIYHKSSJHASCFF-FAYQRPQLSA-N. The full InChI is InChI=1S/C24H32O8/c1-7-11(2)20(28)31-16-10-15-22(30-13(4)26)32-21(29-12(3)25)14-8-9-17-23(5,6)18(16)19(27)24(14,15)17/h7,10,14,16-19,21-22,27H,8-9H2,1-6H3/b11-7-/t14-,16+,17-,18+,19?,21-,22-,24?/m1/s1.
What are the key properties of [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate?
[(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 448.51 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,7S,8S,11R)-5,7-diacetyloxy-13-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 164677634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).