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

C27H30O7 — CID 24893358

IUPACmethyl 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
SMILESCOC(=O)CC1C2(C)C(=O)C=C[C@@]3(C)C(=O)OC(C23)[C@H]2O[C@H]3C[C@@H](c4ccoc4)C(C)=C3C12C
InChIInChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16+,17?,21?,22?,23-,25-,26?,27?/m1/s1
InChIKeyJZIQWNPPBKFOPT-OGJDNSDISA-N
MW466.53 g/mol
LogP3.74
Rot. Bonds3

About 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

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 (PubChem CID 24893358) has the molecular formula C27H30O7 and a molecular weight of 466.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID24893358
Molecular FormulaC27H30O7
Molecular Weight466.53 g/mol
Exact Mass466.20
IUPAC Namemethyl 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
SMILESCOC(=O)CC1C2(C)C(=O)C=C[C@@]3(C)C(=O)OC(C23)[C@H]2O[C@H]3C[C@@H](c4ccoc4)C(C)=C3C12C
InChIInChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16+,17?,21?,22?,23-,25-,26?,27?/m1/s1
InChIKeyJZIQWNPPBKFOPT-OGJDNSDISA-N
XLogP3.74
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
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 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
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 (1S,2S,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-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 71750950
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
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
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15S,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-16-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
CID 102296881

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1C2(C)C(=O)C=C[C@@]3(C)C(=O)OC(C23)[C@H]2O[C@H]3C[C@@H](c4ccoc4)C(C)=C3C12C.
What is the InChIKey of 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?
The InChIKey is JZIQWNPPBKFOPT-OGJDNSDISA-N. The full InChI is InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16+,17?,21?,22?,23-,25-,26?,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.53 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24893358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).