[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate

C19H22O7 — CID 163106796

IUPAC[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)C2=CC(=O)[C@](C)(O2)[C@H]1O
InChIInChI=1S/C19H22O7/c1-8(2)17(22)25-15-14-10(4)18(23)24-12(14)6-9(3)11-7-13(20)19(5,26-11)16(15)21/h7,9,12,14-16,21H,1,4,6H2,2-3,5H3/t9-,12+,14-,15-,16-,19-/m0/s1
InChIKeyYVQPQZXJNQZLAH-UBXATROMSA-N
MW362.38 g/mol
LogP1.21
Rot. Bonds2

About [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate

[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate (PubChem CID 163106796) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
PubChem CID163106796
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)C2=CC(=O)[C@](C)(O2)[C@H]1O
InChIInChI=1S/C19H22O7/c1-8(2)17(22)25-15-14-10(4)18(23)24-12(14)6-9(3)11-7-13(20)19(5,26-11)16(15)21/h7,9,12,14-16,21H,1,4,6H2,2-3,5H3/t9-,12+,14-,15-,16-,19-/m0/s1
InChIKeyYVQPQZXJNQZLAH-UBXATROMSA-N
XLogP1.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(2S,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162952748
[(2R,4R,8S,9R,11S)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162971539
[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 171318746
[(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
[(3aR,4S,5R,6R,8Z,10S,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 162958033
[(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 10182259
(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate
CID 74481262
[(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
[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
[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 163065822
[(1R,3R,4S,6S,8R,9R,10S,11R)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162886752
[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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate (CID 163106796) is [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@H](C)C2=CC(=O)[C@](C)(O2)[C@H]1O.
What is the InChIKey of [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate?
The InChIKey is YVQPQZXJNQZLAH-UBXATROMSA-N. The full InChI is InChI=1S/C19H22O7/c1-8(2)17(22)25-15-14-10(4)18(23)24-12(14)6-9(3)11-7-13(20)19(5,26-11)16(15)21/h7,9,12,14-16,21H,1,4,6H2,2-3,5H3/t9-,12+,14-,15-,16-,19-/m0/s1.
What are the key properties of [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate?
[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate has a molecular weight of 362.38 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163106796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).