[(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate

C22H26O6 — CID 5470399

IUPAC[(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate
SMILESC=C(C)[C@@H]1CCC2=C[C@H](OC2=O)[C@@]2(C)C[C@@H]2C(=O)/C=C(/C)C(=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26O6/c1-11(2)15-7-6-14-9-18(28-21(14)26)22(5)10-16(22)17(24)8-12(3)19(25)20(15)27-13(4)23/h8-9,15-16,18,20H,1,6-7,10H2,2-5H3/b12-8-/t15-,16+,18-,20-,22-/m0/s1
InChIKeyNHVCNLPJSZCWRP-UIOUGSDCSA-N
MW386.44 g/mol
LogP2.87
Rot. Bonds2

About [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate

[(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate (PubChem CID 5470399) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate
PubChem CID5470399
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate
SMILESC=C(C)[C@@H]1CCC2=C[C@H](OC2=O)[C@@]2(C)C[C@@H]2C(=O)/C=C(/C)C(=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26O6/c1-11(2)15-7-6-14-9-18(28-21(14)26)22(5)10-16(22)17(24)8-12(3)19(25)20(15)27-13(4)23/h8-9,15-16,18,20H,1,6-7,10H2,2-5H3/b12-8-/t15-,16+,18-,20-,22-/m0/s1
InChIKeyNHVCNLPJSZCWRP-UIOUGSDCSA-N
XLogP2.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate?
The IUPAC name of [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate (CID 5470399) is [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate?
The canonical SMILES for [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate is C=C(C)[C@@H]1CCC2=C[C@H](OC2=O)[C@@]2(C)C[C@@H]2C(=O)/C=C(/C)C(=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate?
The InChIKey is NHVCNLPJSZCWRP-UIOUGSDCSA-N. The full InChI is InChI=1S/C22H26O6/c1-11(2)15-7-6-14-9-18(28-21(14)26)22(5)10-16(22)17(24)8-12(3)19(25)20(15)27-13(4)23/h8-9,15-16,18,20H,1,6-7,10H2,2-5H3/b12-8-/t15-,16+,18-,20-,22-/m0/s1.
What are the key properties of [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate?
[(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate has a molecular weight of 386.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,6Z,9S,10S)-2,7-dimethyl-5,8,14-trioxo-10-prop-1-en-2-yl-15-oxatricyclo[11.2.1.02,4]hexadeca-6,13(16)-dien-9-yl] acetate is sourced from PubChem (CID 5470399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).