2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one

C19H26O6 — CID 162916447

IUPAC2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one
SMILESC=C1C(=O)OC2C1CC(OCC(C)C)C(C)(O)C13C=CC(C)(OO1)C23
InChIInChI=1S/C19H26O6/c1-10(2)9-22-13-8-12-11(3)16(20)23-14(12)15-17(4)6-7-19(15,25-24-17)18(13,5)21/h6-7,10,12-15,21H,3,8-9H2,1-2,4-5H3
InChIKeyOGNZUWQGRXJUHI-UHFFFAOYSA-N
MW350.41 g/mol
LogP1.93
Rot. Bonds3

About 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one

2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one (PubChem CID 162916447) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one.

Molecular Properties

Compound Name2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one
PubChem CID162916447
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one
SMILESC=C1C(=O)OC2C1CC(OCC(C)C)C(C)(O)C13C=CC(C)(OO1)C23
InChIInChI=1S/C19H26O6/c1-10(2)9-22-13-8-12-11(3)16(20)23-14(12)15-17(4)6-7-19(15,25-24-17)18(13,5)21/h6-7,10,12-15,21H,3,8-9H2,1-2,4-5H3
InChIKeyOGNZUWQGRXJUHI-UHFFFAOYSA-N
XLogP1.93
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-3-yl) 3-methylbutanoate
CID 14682839
(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
CID 162842218
[(1S,2S,6S,8R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
CID 162936386
6,8-dihydroxy-5a-methyl-3,9-dimethylidene-4-(2-methylpropoxy)-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162902268
[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate
CID 102180779
[(3aS,5R,6S,6aS,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-5-yl] acetate
CID 162897166
[(3aS,5S,5aR,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971281
8-hydroxy-3,6,9-trimethylidene-4-(2-methylpropoxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163075719
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
(1S,2R,5S,6S,9S,10S,11R)-2-hydroxy-2,6,11-trimethyl-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one
CID 163064454
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(3aS,5R,6S,7S,8S,8aR)-5,7-dihydroxy-7-(3-hydroxybutanoyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylbutanoate
CID 10810874

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one?
The IUPAC name of 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one (CID 162916447) is 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one.
What is the SMILES notation for 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one?
The canonical SMILES for 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one is C=C1C(=O)OC2C1CC(OCC(C)C)C(C)(O)C13C=CC(C)(OO1)C23.
What is the InChIKey of 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one?
The InChIKey is OGNZUWQGRXJUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-10(2)9-22-13-8-12-11(3)16(20)23-14(12)15-17(4)6-7-19(15,25-24-17)18(13,5)21/h6-7,10,12-15,21H,3,8-9H2,1-2,4-5H3.
What are the key properties of 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one?
2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one has a molecular weight of 350.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,11-dimethyl-6-methylidene-3-(2-methylpropoxy)-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one is sourced from PubChem (CID 162916447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).