(2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid

C19H26O5 — CID 135081394

IUPAC(2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\[C@@H](C)[C@@]1(C)O[C@@]2(C)O[C@H](C=CC23CO3)[C@@H]1C
InChIInChI=1S/C19H26O5/c1-12(6-7-16(20)21)10-13(2)17(4)14(3)15-8-9-19(11-22-19)18(5,23-15)24-17/h6-10,13-15H,11H2,1-5H3,(H,20,21)/b7-6+,12-10+/t13-,14+,15-,17-,18-,19?/m1/s1
InChIKeyWVSLUJGJEORBCE-UPVADNKTSA-N
MW334.41 g/mol
LogP3.07
Rot. Bonds4

About (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid

(2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid (PubChem CID 135081394) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid
PubChem CID135081394
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\[C@@H](C)[C@@]1(C)O[C@@]2(C)O[C@H](C=CC23CO3)[C@@H]1C
InChIInChI=1S/C19H26O5/c1-12(6-7-16(20)21)10-13(2)17(4)14(3)15-8-9-19(11-22-19)18(5,23-15)24-17/h6-10,13-15H,11H2,1-5H3,(H,20,21)/b7-6+,12-10+/t13-,14+,15-,17-,18-,19?/m1/s1
InChIKeyWVSLUJGJEORBCE-UPVADNKTSA-N
XLogP3.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid?
The IUPAC name of (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid (CID 135081394) is (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid is CC(/C=C/C(=O)O)=C\[C@@H](C)[C@@]1(C)O[C@@]2(C)O[C@H](C=CC23CO3)[C@@H]1C.
What is the InChIKey of (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid?
The InChIKey is WVSLUJGJEORBCE-UPVADNKTSA-N. The full InChI is InChI=1S/C19H26O5/c1-12(6-7-16(20)21)10-13(2)17(4)14(3)15-8-9-19(11-22-19)18(5,23-15)24-17/h6-10,13-15H,11H2,1-5H3,(H,20,21)/b7-6+,12-10+/t13-,14+,15-,17-,18-,19?/m1/s1.
What are the key properties of (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid?
(2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid has a molecular weight of 334.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid is sourced from PubChem (CID 135081394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).