[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate

C20H22O7 — CID 162993631

IUPAC[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)C(=C)[C@@H](C)O)[C@H]12
InChIInChI=1S/C20H22O7/c1-9-6-14(25-18(23)10(2)12(4)21)17-11(3)19(24)26-15(17)8-20(5)16(22)7-13(9)27-20/h6-7,12,14-15,17,21H,2-3,8H2,1,4-5H3/b9-6-/t12-,14-,15+,17+,20-/m1/s1
InChIKeyIIUNTHCAPVZAJW-YKJCPWKQSA-N
MW374.39 g/mol
LogP1.52
Rot. Bonds3

About [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate

[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate (PubChem CID 162993631) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate
PubChem CID162993631
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)C(=C)[C@@H](C)O)[C@H]12
InChIInChI=1S/C20H22O7/c1-9-6-14(25-18(23)10(2)12(4)21)17-11(3)19(24)26-15(17)8-20(5)16(22)7-13(9)27-20/h6-7,12,14-15,17,21H,2-3,8H2,1,4-5H3/b9-6-/t12-,14-,15+,17+,20-/m1/s1
InChIKeyIIUNTHCAPVZAJW-YKJCPWKQSA-N
XLogP1.52
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate with MolForge

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Related Compounds

[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate
CID 162952158
[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate
CID 163040603
[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162985925
[10-(hydroxymethyl)-1-methyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylprop-2-enoate
CID 3478762
methyl 2-[[(1R,3S,7R,8S,9Z)-10-(hydroxymethyl)-1-methyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl]oxy]prop-2-enoate
CID 162848300
[(2Z,4R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 11983269
[(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 10618365
[(4R,8S,9R,11S)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate
CID 95790384
[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 162953460
[(1S,3S,5R,8E,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 162997824
[(1S,3S,5R,8Z,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate
CID 163193333
[(2Z,4R,8S,9S,10S,11R)-10-acetyloxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate
CID 163070949

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate (CID 162993631) is [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate is C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)C(=C)[C@@H](C)O)[C@H]12.
What is the InChIKey of [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
The InChIKey is IIUNTHCAPVZAJW-YKJCPWKQSA-N. The full InChI is InChI=1S/C20H22O7/c1-9-6-14(25-18(23)10(2)12(4)21)17-11(3)19(24)26-15(17)8-20(5)16(22)7-13(9)27-20/h6-7,12,14-15,17,21H,2-3,8H2,1,4-5H3/b9-6-/t12-,14-,15+,17+,20-/m1/s1.
What are the key properties of [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate?
[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate has a molecular weight of 374.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 162993631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).