[(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

C19H24O7 — CID 163049637

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2C[C@H](CO)CC[C@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C19H24O7/c1-9(2)17(21)24-13-5-4-11(8-20)6-14-16(10(3)18(22)25-14)15-7-12(13)19(23)26-15/h7,9,11,13-16,20H,3-6,8H2,1-2H3/t11-,13+,14-,15-,16+/m1/s1
InChIKeyBBTQYLOACBAYAE-ZIRHEVKLSA-N
MW364.39 g/mol
LogP1.30
Rot. Bonds3

About [(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

[(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 (PubChem CID 163049637) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163049637
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2C[C@H](CO)CC[C@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C19H24O7/c1-9(2)17(21)24-13-5-4-11(8-20)6-14-16(10(3)18(22)25-14)15-7-12(13)19(23)26-15/h7,9,11,13-16,20H,3-6,8H2,1-2H3/t11-,13+,14-,15-,16+/m1/s1
InChIKeyBBTQYLOACBAYAE-ZIRHEVKLSA-N
XLogP1.30
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.30
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,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 with MolForge

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Related Compounds

[(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
[(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,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
methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
CID 101324825
[(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
[(6Z,10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 5359051
(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,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163048112
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 6440470
[(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylpropanoate
CID 11371399
[(3aR,4S,5S,6E,10E,11aS)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162995801

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2C[C@H](CO)CC[C@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is BBTQYLOACBAYAE-ZIRHEVKLSA-N. The full InChI is InChI=1S/C19H24O7/c1-9(2)17(21)24-13-5-4-11(8-20)6-14-16(10(3)18(22)25-14)15-7-12(13)19(23)26-15/h7,9,11,13-16,20H,3-6,8H2,1-2H3/t11-,13+,14-,15-,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 364.39 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163049637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).