[(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate

C27H34O8 — CID 10576898

IUPAC[(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C27H34O8/c1-12(2)9-18(28)35-22-19-14(4)21(33-8)20(29)23-26(5)15(13(3)10-16(32-7)24(26)30)11-17(27(19,23)6)34-25(22)31/h9-10,13,15,17,19,22-23H,11H2,1-8H3/t13-,15+,17-,19-,22-,23-,26+,27+/m1/s1
InChIKeyWFBUKJCGLZQUOX-GXNZPPCNSA-N
MW486.56 g/mol
LogP3.31
Rot. Bonds4

About [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate

[(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate (PubChem CID 10576898) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate
PubChem CID10576898
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name[(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C27H34O8/c1-12(2)9-18(28)35-22-19-14(4)21(33-8)20(29)23-26(5)15(13(3)10-16(32-7)24(26)30)11-17(27(19,23)6)34-25(22)31/h9-10,13,15,17,19,22-23H,11H2,1-8H3/t13-,15+,17-,19-,22-,23-,26+,27+/m1/s1
InChIKeyWFBUKJCGLZQUOX-GXNZPPCNSA-N
XLogP3.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6R,7R,9S,13S,17R)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
CID 154831720
[(1S,2S,6S,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-4-yl] benzoate
CID 10719434
(1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
CID 163010722
(2S,9R,11S,13R,17S)-11,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-one
CID 5320142
(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
CID 46173856
[(2S,6S,7S,9R,14S,16S,17R)-14-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
CID 50990284
(1S,2S,6S,7R,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
CID 162916524
[(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate
CID 5459139
(1S,2S,6S,7S,9R,13R,17S)-4,15-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
CID 10292002
(7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
CID 5320569
methyl 11,12,15,16-tetrahydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
CID 162818225
methyl 3-(4,5-dimethylhexa-1,3-dien-2-yloxy)-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
CID 162831047

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate (CID 10576898) is [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate is COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C.
What is the InChIKey of [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate?
The InChIKey is WFBUKJCGLZQUOX-GXNZPPCNSA-N. The full InChI is InChI=1S/C27H34O8/c1-12(2)9-18(28)35-22-19-14(4)21(33-8)20(29)23-26(5)15(13(3)10-16(32-7)24(26)30)11-17(27(19,23)6)34-25(22)31/h9-10,13,15,17,19,22-23H,11H2,1-8H3/t13-,15+,17-,19-,22-,23-,26+,27+/m1/s1.
What are the key properties of [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate?
[(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate has a molecular weight of 486.56 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 10576898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).