[(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

C19H22O7 — CID 163041654

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] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C19H22O7/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/h6-7,9,13-16,20H,3-5,8H2,1-2H3/b11-6+/t13-,14+,15+,16-/m0/s1
InChIKeyMICXHPXXJBFMET-IZAULGOHSA-N
MW362.38 g/mol
LogP1.22
Rot. Bonds3

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] 2-methylpropanoate

[(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 (PubChem CID 163041654) has the molecular formula C19H22O7 and a molecular weight of 362.38 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] 2-methylpropanoate.

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] 2-methylpropanoate
PubChem CID163041654
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
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] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C19H22O7/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/h6-7,9,13-16,20H,3-5,8H2,1-2H3/b11-6+/t13-,14+,15+,16-/m0/s1
InChIKeyMICXHPXXJBFMET-IZAULGOHSA-N
XLogP1.22
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.22
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'}

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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] acetate
CID 101277419
(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,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
[(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
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163048112
[(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,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
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163005600
(6E,10E)-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 11414390
[(3aR,6E,10E,11aR)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 177423913
[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 163048593

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] 2-methylpropanoate?
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] 2-methylpropanoate (CID 163041654) 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] 2-methylpropanoate.
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] 2-methylpropanoate?
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] 2-methylpropanoate is C=C1C(=O)O[C@@H]2/C=C(/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,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?
The InChIKey is MICXHPXXJBFMET-IZAULGOHSA-N. The full InChI is InChI=1S/C19H22O7/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/h6-7,9,13-16,20H,3-5,8H2,1-2H3/b11-6+/t13-,14+,15+,16-/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] 2-methylpropanoate?
[(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 has a molecular weight of 362.38 g/mol, XLogP of 1.22, 3 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] 2-methylpropanoate is sourced from PubChem (CID 163041654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).