methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

C28H32O7 — CID 166874142

IUPACmethyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
SMILESCOC(=O)CC1C2(C)C3=C(C)C(c4ccoc4C)CC3OC2C2OC(=O)C3(C)C=CC(=O)C1(C)C23
InChIInChI=1S/C28H32O7/c1-13-16(15-8-10-33-14(15)2)11-17-21(13)28(5)18(12-20(30)32-6)27(4)19(29)7-9-26(3)23(27)22(24(28)34-17)35-25(26)31/h7-10,16-18,22-24H,11-12H2,1-6H3
InChIKeyKGMYTQYBDDRJTQ-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.05
Rot. Bonds3

About methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate (PubChem CID 166874142) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
PubChem CID166874142
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Namemethyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
SMILESCOC(=O)CC1C2(C)C3=C(C)C(c4ccoc4C)CC3OC2C2OC(=O)C3(C)C=CC(=O)C1(C)C23
InChIInChI=1S/C28H32O7/c1-13-16(15-8-10-33-14(15)2)11-17-21(13)28(5)18(12-20(30)32-6)27(4)19(29)7-9-26(3)23(27)22(24(28)34-17)35-25(26)31/h7-10,16-18,22-24H,11-12H2,1-6H3
InChIKeyKGMYTQYBDDRJTQ-UHFFFAOYSA-N
XLogP4.05
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)furan-3-yl]-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 166567885
methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 166048389
methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 166874509
methyl 2-[(2S,4S,6R,15R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 24893358
methyl 2-[(1R,2S,4S,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 124629574
methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 167166238
methyl 2-[(1R,2S,4R,6R,9R,11R,15R,18R)-7,9,11,15-tetramethyl-12,16-dioxo-6-(5-oxo-2H-furan-4-yl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
CID 164574439
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate
CID 166118727
methyl 2-[(1R,2S,4S,6R,9R,10S,11R,16R)-6-(furan-3-yl)-7,9,11,16-tetramethyl-12,17-dioxo-3,18-dioxahexacyclo[9.7.1.02,9.04,8.013,15.016,19]nonadec-7-en-10-yl]acetate
CID 139317709
methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate
CID 166874512
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,14R,15S,18R)-6-(furan-3-yl)-14-methoxy-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetate
CID 102200378
ethyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate
CID 162999221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The IUPAC name of methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate (CID 166874142) is methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate.
What is the SMILES notation for methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The canonical SMILES for methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate is COC(=O)CC1C2(C)C3=C(C)C(c4ccoc4C)CC3OC2C2OC(=O)C3(C)C=CC(=O)C1(C)C23.
What is the InChIKey of methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The InChIKey is KGMYTQYBDDRJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7/c1-13-16(15-8-10-33-14(15)2)11-17-21(13)28(5)18(12-20(30)32-6)27(4)19(29)7-9-26(3)23(27)22(24(28)34-17)35-25(26)31/h7-10,16-18,22-24H,11-12H2,1-6H3.
What are the key properties of methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate has a molecular weight of 480.56 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7,9,11,15-tetramethyl-6-(2-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate is sourced from PubChem (CID 166874142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).