[(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

C26H38O5 — CID 162910053

IUPAC[(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
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/c1-8-16(5)25(28)30-24-21-20-19(14(2)3)13-12-15(4)10-9-11-17(6)23(20)31-26(21)29-18(7)22(24)27/h8,10,14,18-21,23-24,26H,6,9,11-13H2,1-5,7H3/b15-10+,16-8-/t18-,19-,20+,21+,23+,24-,26+/m0/s1
InChIKeyKHODMBPNDVATHO-XGOCCDETSA-N
MW430.59 g/mol
LogP5.16
Rot. Bonds3

About [(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

[(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 (PubChem CID 162910053) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162910053
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name[(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
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/c1-8-16(5)25(28)30-24-21-20-19(14(2)3)13-12-15(4)10-9-11-17(6)23(20)31-26(21)29-18(7)22(24)27/h8,10,14,18-21,23-24,26H,6,9,11-13H2,1-5,7H3/b15-10+,16-8-/t18-,19-,20+,21+,23+,24-,26+/m0/s1
InChIKeyKHODMBPNDVATHO-XGOCCDETSA-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 [(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 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
[(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
(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
[(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
[(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
[(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
[(1S,5Z,9R,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] 3-methylbut-2-enoate
CID 163194113
[(2S,4R,8S,9S,10S,12R)-2,8,12-trimethyl-5,13-dioxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-1(14)-en-10-yl] 2-methylbut-2-enoate
CID 91430271
[(1S,2R,6R,7R,9S,11R,16R)-4,4,11-trimethyl-14-oxo-3,5,8,10-tetraoxatetracyclo[7.7.0.02,6.011,16]hexadec-12-en-7-yl]methyl acetate
CID 139181334

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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 [(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?
The InChIKey is KHODMBPNDVATHO-XGOCCDETSA-N. The full InChI is InChI=1S/C26H38O5/c1-8-16(5)25(28)30-24-21-20-19(14(2)3)13-12-15(4)10-9-11-17(6)23(20)31-26(21)29-18(7)22(24)27/h8,10,14,18-21,23-24,26H,6,9,11-13H2,1-5,7H3/b15-10+,16-8-/t18-,19-,20+,21+,23+,24-,26+/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 162910053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).