[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate

C20H22O7 — CID 162672747

IUPAC[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)CC1=C[C@H](CC(=C)[C@H]2O)OC1=O
InChIInChI=1S/C20H22O7/c1-5-9(2)18(22)26-14-8-12-7-13(25-20(12)24)6-10(3)16(21)17-15(14)11(4)19(23)27-17/h5,7,13-17,21H,3-4,6,8H2,1-2H3/b9-5-/t13-,14-,15+,16+,17-/m0/s1
InChIKeyASEQKKRQQIRJEC-ITGJHDPNSA-N
MW374.39 g/mol
LogP1.52
Rot. Bonds2

About [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate

[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162672747) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID162672747
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)CC1=C[C@H](CC(=C)[C@H]2O)OC1=O
InChIInChI=1S/C20H22O7/c1-5-9(2)18(22)26-14-8-12-7-13(25-20(12)24)6-10(3)16(21)17-15(14)11(4)19(23)27-17/h5,7,13-17,21H,3-4,6,8H2,1-2H3/b9-5-/t13-,14-,15+,16+,17-/m0/s1
InChIKeyASEQKKRQQIRJEC-ITGJHDPNSA-N
XLogP1.52
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate (CID 162672747) is [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)CC1=C[C@H](CC(=C)[C@H]2O)OC1=O.
What is the InChIKey of [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ASEQKKRQQIRJEC-ITGJHDPNSA-N. The full InChI is InChI=1S/C20H22O7/c1-5-9(2)18(22)26-14-8-12-7-13(25-20(12)24)6-10(3)16(21)17-15(14)11(4)19(23)27-17/h5,7,13-17,21H,3-4,6,8H2,1-2H3/b9-5-/t13-,14-,15+,16+,17-/m0/s1.
What are the key properties of [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate?
[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 374.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162672747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).