(2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione

C19H20O6 — CID 162949017

IUPAC(2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
SMILESC=C(C)C(=O)[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H20O6/c1-9(2)17(22)12-7-19(4)15(21)6-13(25-19)11(8-20)5-14-16(12)10(3)18(23)24-14/h5-6,12,14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t12-,14-,16+,19+/m0/s1
InChIKeyWPPJFAOGWLRIDB-IOMGKOHGSA-N
MW344.36 g/mol
LogP1.41
Rot. Bonds3

About (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione

(2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione (PubChem CID 162949017) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione.

Molecular Properties

Compound Name(2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
PubChem CID162949017
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
SMILESC=C(C)C(=O)[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H20O6/c1-9(2)17(22)12-7-19(4)15(21)6-13(25-19)11(8-20)5-14-16(12)10(3)18(23)24-14/h5-6,12,14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t12-,14-,16+,19+/m0/s1
InChIKeyWPPJFAOGWLRIDB-IOMGKOHGSA-N
XLogP1.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione with MolForge

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Related Compounds

[(2Z,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylbut-2-enoate
CID 163185002
2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
CID 162989888
[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
[2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate
CID 162968021
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
[8-(hydroxymethyl)-12-methyl-3-methylidene-4,11-dioxo-5,15-dioxatetracyclo[7.4.2.02,6.012,14]pentadeca-7,9-dien-14-yl] 2-methylbut-2-enoate
CID 163055054
[(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
[(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
[(3aR,4R,6R,10Z,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162912778
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione?
The IUPAC name of (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione (CID 162949017) is (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione.
What is the SMILES notation for (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione?
The canonical SMILES for (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione is C=C(C)C(=O)[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione?
The InChIKey is WPPJFAOGWLRIDB-IOMGKOHGSA-N. The full InChI is InChI=1S/C19H20O6/c1-9(2)17(22)12-7-19(4)15(21)6-13(25-19)11(8-20)5-14-16(12)10(3)18(23)24-14/h5-6,12,14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t12-,14-,16+,19+/m0/s1.
What are the key properties of (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione?
(2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione has a molecular weight of 344.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,8S,9S,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyl)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione is sourced from PubChem (CID 162949017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).