[(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate

C17H20O7 — CID 162911557

IUPAC[(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@H](CO)CC[C@@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@H]12
InChIInChI=1S/C17H20O7/c1-8-15-13(23-16(8)20)5-10(7-18)3-4-12(22-9(2)19)11-6-14(15)24-17(11)21/h6,10,12-15,18H,1,3-5,7H2,2H3/t10-,12-,13+,14-,15-/m1/s1
InChIKeyGJZCYYPVEVTANZ-TVKJYDDYSA-N
MW336.34 g/mol
LogP0.66
Rot. Bonds2

About [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate

[(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate (PubChem CID 162911557) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate
PubChem CID162911557
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name[(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@H](CO)CC[C@@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@H]12
InChIInChI=1S/C17H20O7/c1-8-15-13(23-16(8)20)5-10(7-18)3-4-12(22-9(2)19)11-6-14(15)24-17(11)21/h6,10,12-15,18H,1,3-5,7H2,2H3/t10-,12-,13+,14-,15-/m1/s1
InChIKeyGJZCYYPVEVTANZ-TVKJYDDYSA-N
XLogP0.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate with MolForge

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Related Compounds

[(1R,2S,6R,8R,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] 2-methylpropanoate
CID 163049637
[(1R,2S,6R,7E,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-dien-11-yl] acetate
CID 101277419
[(10E)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 24868442
[(1R,2S,6R,7E,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-dien-11-yl] 2-methylpropanoate
CID 163041654
(1R,2S,6R,7Z,11S)-11-ethoxy-8-(hydroxymethyl)-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
CID 162991785
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
[(6Z,10Z)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 5370065
[(3aR,4R,6E,9R,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 5317285
[(3aR,4R,6Z,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 90473455
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
CID 14191789
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 5317283
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162900111

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate?
The IUPAC name of [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate (CID 162911557) is [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate.
What is the SMILES notation for [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate?
The canonical SMILES for [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate is C=C1C(=O)O[C@H]2C[C@H](CO)CC[C@@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@H]12.
What is the InChIKey of [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate?
The InChIKey is GJZCYYPVEVTANZ-TVKJYDDYSA-N. The full InChI is InChI=1S/C17H20O7/c1-8-15-13(23-16(8)20)5-10(7-18)3-4-12(22-9(2)19)11-6-14(15)24-17(11)21/h6,10,12-15,18H,1,3-5,7H2,2H3/t10-,12-,13+,14-,15-/m1/s1.
What are the key properties of [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate?
[(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate has a molecular weight of 336.34 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate is sourced from PubChem (CID 162911557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).