[(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

C17H18O7 — CID 101277419

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C17H18O7/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/h5-6,12-15,18H,1,3-4,7H2,2H3/b10-5+/t12-,13+,14+,15-/m0/s1
InChIKeyQLTUJMOWHRDFPP-HMRVRHNRSA-N
MW334.32 g/mol
LogP0.58
Rot. Bonds2

About [(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

[(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 (PubChem CID 101277419) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101277419
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C17H18O7/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/h5-6,12-15,18H,1,3-4,7H2,2H3/b10-5+/t12-,13+,14+,15-/m0/s1
InChIKeyQLTUJMOWHRDFPP-HMRVRHNRSA-N
XLogP0.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.58
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'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 177391174
[(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
[(3aR,4R,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881718
(4-acetyloxy-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
CID 163041127
[(3aR,4S,5S,6E,10E,11aR)-5-acetyloxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162881483
[(6E,10Z)-5-acetyloxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 45360186
[(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
[(3aR,4R,6Z,10E,11aS)-4-acetyloxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-2-enoate
CID 162953860
[(3aS,4R,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162937057

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is QLTUJMOWHRDFPP-HMRVRHNRSA-N. The full InChI is InChI=1S/C17H18O7/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/h5-6,12-15,18H,1,3-4,7H2,2H3/b10-5+/t12-,13+,14+,15-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 334.32 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101277419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).