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

C19H24O6 — CID 162989888

IUPAC2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
SMILESC=C1C(=O)OC2C=C(CO)C3=CC(=O)C(C)(CC(OCC(C)C)C12)O3
InChIInChI=1S/C19H24O6/c1-10(2)9-23-15-7-19(4)16(21)6-13(25-19)12(8-20)5-14-17(15)11(3)18(22)24-14/h5-6,10,14-15,17,20H,3,7-9H2,1-2,4H3
InChIKeyUJSUKTDDQNETGI-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.69
Rot. Bonds4

About 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

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 (PubChem CID 162989888) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
PubChem CID162989888
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-diene-6,12-dione
SMILESC=C1C(=O)OC2C=C(CO)C3=CC(=O)C(C)(CC(OCC(C)C)C12)O3
InChIInChI=1S/C19H24O6/c1-10(2)9-23-15-7-19(4)16(21)6-13(25-19)12(8-20)5-14-17(15)11(3)18(22)24-14/h5-6,10,14-15,17,20H,3,7-9H2,1-2,4H3
InChIKeyUJSUKTDDQNETGI-UHFFFAOYSA-N
XLogP1.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
(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
[(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
[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
1-hydroxy-12-methoxy-2,11-dimethyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
CID 162966902
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
[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
[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
[(3R,4S,8R,9R,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163076373
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(=O)OC2C=C(CO)C3=CC(=O)C(C)(CC(OCC(C)C)C12)O3.
What is the InChIKey of 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?
The InChIKey is UJSUKTDDQNETGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-10(2)9-23-15-7-19(4)16(21)6-13(25-19)12(8-20)5-14-17(15)11(3)18(22)24-14/h5-6,10,14-15,17,20H,3,7-9H2,1-2,4H3.
What are the key properties of 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?
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 has a molecular weight of 348.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162989888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).