[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate

C17H22O6 — CID 11823430

IUPAC[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
SMILESC=C1C(=O)OC2/C=C(\C)CCC3O[C@@]3(COC(C)=O)C[C@@H](O)C12
InChIInChI=1S/C17H22O6/c1-9-4-5-14-17(23-14,8-21-11(3)18)7-12(19)15-10(2)16(20)22-13(15)6-9/h6,12-15,19H,2,4-5,7-8H2,1,3H3/b9-6+/t12-,13?,14?,15?,17-/m1/s1
InChIKeyZZWRATILDMBDNA-KTESVEHGSA-N
MW322.36 g/mol
LogP1.28
Rot. Bonds2

About [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate

[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate (PubChem CID 11823430) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
PubChem CID11823430
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
SMILESC=C1C(=O)OC2/C=C(\C)CCC3O[C@@]3(COC(C)=O)C[C@@H](O)C12
InChIInChI=1S/C17H22O6/c1-9-4-5-14-17(23-14,8-21-11(3)18)7-12(19)15-10(2)16(20)22-13(15)6-9/h6,12-15,19H,2,4-5,7-8H2,1,3H3/b9-6+/t12-,13?,14?,15?,17-/m1/s1
InChIKeyZZWRATILDMBDNA-KTESVEHGSA-N
XLogP1.28
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
CID 162940933
(1R,2S,4R,6R,9E,11R)-2-hydroxy-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 15139448
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 10250640
[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate
CID 102064999
[(3aR,4S,6E,10Z,11aR)-4-acetyloxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
CID 101277394
(3aS,4R,9S,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 155802441
(3aR,4R,5E,9R,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163075602
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) acetate
CID 162891935
(3aR,4S,10E,11aR)-4-hydroxy-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
CID 14191269
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate?
The IUPAC name of [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate (CID 11823430) is [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate.
What is the SMILES notation for [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate?
The canonical SMILES for [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate is C=C1C(=O)OC2/C=C(\C)CCC3O[C@@]3(COC(C)=O)C[C@@H](O)C12.
What is the InChIKey of [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate?
The InChIKey is ZZWRATILDMBDNA-KTESVEHGSA-N. The full InChI is InChI=1S/C17H22O6/c1-9-4-5-14-17(23-14,8-21-11(3)18)7-12(19)15-10(2)16(20)22-13(15)6-9/h6,12-15,19H,2,4-5,7-8H2,1,3H3/b9-6+/t12-,13?,14?,15?,17-/m1/s1.
What are the key properties of [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate?
[(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate has a molecular weight of 322.36 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,9E)-2-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate is sourced from PubChem (CID 11823430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).