[(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate

C26H38O5 — CID 162890538

IUPAC[(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate
SMILESC=C1CC/C=C(\C)CC[C@H](C(C)C)[C@H]2[C@H]3[C@@H](O[C@H](C)C(=O)[C@@H]3OC(=O)C=C(C)C)O[C@@H]12
InChIInChI=1S/C26H38O5/c1-14(2)13-20(27)30-25-22-21-19(15(3)4)12-11-16(5)9-8-10-17(6)24(21)31-26(22)29-18(7)23(25)28/h9,13,15,18-19,21-22,24-26H,6,8,10-12H2,1-5,7H3/b16-9+/t18-,19-,21+,22-,24+,25-,26+/m1/s1
InChIKeyJRRSUVCGCJXBHH-CJGLEZRZSA-N
MW430.59 g/mol
LogP5.16
Rot. Bonds3

About [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate

[(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate (PubChem CID 162890538) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate
PubChem CID162890538
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name[(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate
SMILESC=C1CC/C=C(\C)CC[C@H](C(C)C)[C@H]2[C@H]3[C@@H](O[C@H](C)C(=O)[C@@H]3OC(=O)C=C(C)C)O[C@@H]12
InChIInChI=1S/C26H38O5/c1-14(2)13-20(27)30-25-22-21-19(15(3)4)12-11-16(5)9-8-10-17(6)24(21)31-26(22)29-18(7)23(25)28/h9,13,15,18-19,21-22,24-26H,6,8,10-12H2,1-5,7H3/b16-9+/t18-,19-,21+,22-,24+,25-,26+/m1/s1
InChIKeyJRRSUVCGCJXBHH-CJGLEZRZSA-N
XLogP5.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate with MolForge

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Related Compounds

4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one
CID 162667109
Clavigerin A
CID 44448137
[(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate
CID 162650109
4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one
CID 162651580
4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2H-furan-5-one
CID 162659166
(2R,4S,4aR,8aR)-4,7-dimethyl-3'-methylidenespiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-oxolane]-2',8-dione
CID 146315705
[(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate
CID 162847475
[(1R,3R,6R,8R,9R)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate
CID 162847476
(6,14-Dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate
CID 162890537
[(1S,5Z,9S,10S,11S,12S,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] (Z)-2-methylbut-2-enoate
CID 162910052
[(1S,5E,9S,10R,11R,12S,14S,16S)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] (Z)-2-methylbut-2-enoate
CID 162910053
[(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] (Z)-2-methylbut-2-enoate
CID 162910054

Frequently Asked Questions

What is the IUPAC name of [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate (CID 162890538) is [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate is C=C1CC/C=C(\C)CC[C@H](C(C)C)[C@H]2[C@H]3[C@@H](O[C@H](C)C(=O)[C@@H]3OC(=O)C=C(C)C)O[C@@H]12.
What is the InChIKey of [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate?
The InChIKey is JRRSUVCGCJXBHH-CJGLEZRZSA-N. The full InChI is InChI=1S/C26H38O5/c1-14(2)13-20(27)30-25-22-21-19(15(3)4)12-11-16(5)9-8-10-17(6)24(21)31-26(22)29-18(7)23(25)28/h9,13,15,18-19,21-22,24-26H,6,8,10-12H2,1-5,7H3/b16-9+/t18-,19-,21+,22-,24+,25-,26+/m1/s1.
What are the key properties of [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate?
[(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate has a molecular weight of 430.59 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5E,9R,10S,11R,12R,14R,16R)-6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162890538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).