[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

C21H22O7 — CID 163055054

IUPAC[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
SMILESC=C1C(=O)OC2C=C(CO)C3=CC(=O)C4(C)CC(C12)C4(OC(=O)C(C)=CC)O3
InChIInChI=1S/C21H22O7/c1-5-10(2)18(24)28-21-13-8-20(21,4)16(23)7-14(27-21)12(9-22)6-15-17(13)11(3)19(25)26-15/h5-7,13,15,17,22H,3,8-9H2,1-2,4H3
InChIKeyOZPUPAMTCISIIA-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.73
Rot. Bonds3

About [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

[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 (PubChem CID 163055054) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163055054
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[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
SMILESC=C1C(=O)OC2C=C(CO)C3=CC(=O)C4(C)CC(C12)C4(OC(=O)C(C)=CC)O3
InChIInChI=1S/C21H22O7/c1-5-10(2)18(24)28-21-13-8-20(21,4)16(23)7-14(27-21)12(9-22)6-15-17(13)11(3)19(25)26-15/h5-7,13,15,17,22H,3,8-9H2,1-2,4H3
InChIKeyOZPUPAMTCISIIA-UHFFFAOYSA-N
XLogP1.73
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 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
[(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,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
[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 14191430
[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
[(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
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
[(1S,2Z,4S,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162944446
[(1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate
CID 162944447

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1C(=O)OC2C=C(CO)C3=CC(=O)C4(C)CC(C12)C4(OC(=O)C(C)=CC)O3.
What is the InChIKey of [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?
The InChIKey is OZPUPAMTCISIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-5-10(2)18(24)28-21-13-8-20(21,4)16(23)7-14(27-21)12(9-22)6-15-17(13)11(3)19(25)26-15/h5-7,13,15,17,22H,3,8-9H2,1-2,4H3.
What are the key properties of [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?
[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 has a molecular weight of 386.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163055054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).