(4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone

C21H26O6 — CID 10738169

IUPAC(4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone
SMILESC=C(C)[C@H]1CC(=O)[C@@H](OCC)CC(=O)/C=C(\C)C[C@H]2C=C(CC1=O)C(=O)O2
InChIInChI=1S/C21H26O6/c1-5-26-20-10-15(22)6-13(4)7-16-8-14(21(25)27-16)9-18(23)17(12(2)3)11-19(20)24/h6,8,16-17,20H,2,5,7,9-11H2,1,3-4H3/b13-6+/t16-,17+,20-/m0/s1
InChIKeyALTRNXWGUQFXSC-UNNYLJGKSA-N
MW374.43 g/mol
LogP2.66
Rot. Bonds3

About (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone

(4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone (PubChem CID 10738169) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone.

Molecular Properties

Compound Name(4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone
PubChem CID10738169
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone
SMILESC=C(C)[C@H]1CC(=O)[C@@H](OCC)CC(=O)/C=C(\C)C[C@H]2C=C(CC1=O)C(=O)O2
InChIInChI=1S/C21H26O6/c1-5-26-20-10-15(22)6-13(4)7-16-8-14(21(25)27-16)9-18(23)17(12(2)3)11-19(20)24/h6,8,16-17,20H,2,5,7,9-11H2,1,3-4H3/b13-6+/t16-,17+,20-/m0/s1
InChIKeyALTRNXWGUQFXSC-UNNYLJGKSA-N
XLogP2.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone?
The IUPAC name of (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone (CID 10738169) is (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone.
What is the SMILES notation for (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone?
The canonical SMILES for (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone is C=C(C)[C@H]1CC(=O)[C@@H](OCC)CC(=O)/C=C(\C)C[C@H]2C=C(CC1=O)C(=O)O2.
What is the InChIKey of (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone?
The InChIKey is ALTRNXWGUQFXSC-UNNYLJGKSA-N. The full InChI is InChI=1S/C21H26O6/c1-5-26-20-10-15(22)6-13(4)7-16-8-14(21(25)27-16)9-18(23)17(12(2)3)11-19(20)24/h6,8,16-17,20H,2,5,7,9-11H2,1,3-4H3/b13-6+/t16-,17+,20-/m0/s1.
What are the key properties of (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone?
(4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone has a molecular weight of 374.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10E,13S)-7-ethoxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-3,6,9,15-tetrone is sourced from PubChem (CID 10738169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).