methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate

C21H30O5 — CID 101112134

IUPACmethyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate
SMILESC=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2[C@H](CC/C=C(\C)C(=O)OC)C(=O)OC[C@@H]12
InChIInChI=1S/C21H30O5/c1-13-8-9-18-21(3,26-18)11-10-15-16(20(23)25-12-17(13)15)7-5-6-14(2)19(22)24-4/h6,15-18H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17+,18-,21+/m1/s1
InChIKeyCHMJTHCMQMJKCL-XROQSTQASA-N
MW362.47 g/mol
LogP3.58
Rot. Bonds4

About methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate

methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate (PubChem CID 101112134) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate
PubChem CID101112134
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namemethyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate
SMILESC=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2[C@H](CC/C=C(\C)C(=O)OC)C(=O)OC[C@@H]12
InChIInChI=1S/C21H30O5/c1-13-8-9-18-21(3,26-18)11-10-15-16(20(23)25-12-17(13)15)7-5-6-14(2)19(22)24-4/h6,15-18H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17+,18-,21+/m1/s1
InChIKeyCHMJTHCMQMJKCL-XROQSTQASA-N
XLogP3.58
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.58
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate?
The IUPAC name of methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate (CID 101112134) is methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate is C=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2[C@H](CC/C=C(\C)C(=O)OC)C(=O)OC[C@@H]12.
What is the InChIKey of methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate?
The InChIKey is CHMJTHCMQMJKCL-XROQSTQASA-N. The full InChI is InChI=1S/C21H30O5/c1-13-8-9-18-21(3,26-18)11-10-15-16(20(23)25-12-17(13)15)7-5-6-14(2)19(22)24-4/h6,15-18H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17+,18-,21+/m1/s1.
What are the key properties of methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate?
methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate has a molecular weight of 362.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-5-[(1S,4S,6R,10R,14S)-4-methyl-9-methylidene-13-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-14-yl]pent-2-enoate is sourced from PubChem (CID 101112134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).