(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate

C20H28O5 — CID 162981767

IUPAC(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate
SMILESCC1=C2CC3OC3(C)C2C2OC(=O)C(C)C2C(OC(=O)CC(C)C)C1
InChIInChI=1S/C20H28O5/c1-9(2)6-15(21)23-13-7-10(3)12-8-14-20(5,25-14)17(12)18-16(13)11(4)19(22)24-18/h9,11,13-14,16-18H,6-8H2,1-5H3
InChIKeyDFAANSZXNZEUGY-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.02
Rot. Bonds3

About (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate

(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate (PubChem CID 162981767) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate
PubChem CID162981767
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate
SMILESCC1=C2CC3OC3(C)C2C2OC(=O)C(C)C2C(OC(=O)CC(C)C)C1
InChIInChI=1S/C20H28O5/c1-9(2)6-15(21)23-13-7-10(3)12-8-14-20(5,25-14)17(12)18-16(13)11(4)19(22)24-18/h9,11,13-14,16-18H,6-8H2,1-5H3
InChIKeyDFAANSZXNZEUGY-UHFFFAOYSA-N
XLogP3.02
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 2-methylbut-2-enoate
CID 162920255
[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 933636
[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 162842696
(2,10,11-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl) 3-methylbutanoate
CID 14021395
[(9R)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 171036244
[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163103706
(9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 2-methylbut-2-enoate
CID 163047333
(3,6,9-trimethyl-2-oxo-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl) acetate
CID 162904979
[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-chloroacetate
CID 86809360
[(1S,3aR,5R,5aS,6S,8aR,9S,9aR)-6-ethoxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbutanoate
CID 102011665
[(3S,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 139292029
(9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl) 2-methylbutanoate
CID 162917722

Frequently Asked Questions

What is the IUPAC name of (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate?
The IUPAC name of (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate (CID 162981767) is (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate.
What is the SMILES notation for (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate?
The canonical SMILES for (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate is CC1=C2CC3OC3(C)C2C2OC(=O)C(C)C2C(OC(=O)CC(C)C)C1.
What is the InChIKey of (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate?
The InChIKey is DFAANSZXNZEUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-9(2)6-15(21)23-13-7-10(3)12-8-14-20(5,25-14)17(12)18-16(13)11(4)19(22)24-18/h9,11,13-14,16-18H,6-8H2,1-5H3.
What are the key properties of (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate?
(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 3-methylbutanoate is sourced from PubChem (CID 162981767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).