ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate

C25H36O6 — CID 134864657

IUPACethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate
SMILESCCOC(=O)[C@@H]1C=C(/C(C)=C/CCC/C=C/C(=O)OC)C2=CO[C@@H](OCC)C[C@H]2[C@@H]1C
InChIInChI=1S/C25H36O6/c1-6-29-24-15-20-18(4)21(25(27)30-7-2)14-19(22(20)16-31-24)17(3)12-10-8-9-11-13-23(26)28-5/h11-14,16,18,20-21,24H,6-10,15H2,1-5H3/b13-11+,17-12+/t18-,20-,21+,24+/m0/s1
InChIKeyVNYZXNQYDZFWAT-GNVMAKERSA-N
MW432.56 g/mol
LogP4.87
Rot. Bonds10

About ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate

ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate (PubChem CID 134864657) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate
PubChem CID134864657
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Nameethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate
SMILESCCOC(=O)[C@@H]1C=C(/C(C)=C/CCC/C=C/C(=O)OC)C2=CO[C@@H](OCC)C[C@H]2[C@@H]1C
InChIInChI=1S/C25H36O6/c1-6-29-24-15-20-18(4)21(25(27)30-7-2)14-19(22(20)16-31-24)17(3)12-10-8-9-11-13-23(26)28-5/h11-14,16,18,20-21,24H,6-10,15H2,1-5H3/b13-11+,17-12+/t18-,20-,21+,24+/m0/s1
InChIKeyVNYZXNQYDZFWAT-GNVMAKERSA-N
XLogP4.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate?
The IUPAC name of ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate (CID 134864657) is ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate.
What is the SMILES notation for ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate?
The canonical SMILES for ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate is CCOC(=O)[C@@H]1C=C(/C(C)=C/CCC/C=C/C(=O)OC)C2=CO[C@@H](OCC)C[C@H]2[C@@H]1C.
What is the InChIKey of ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate?
The InChIKey is VNYZXNQYDZFWAT-GNVMAKERSA-N. The full InChI is InChI=1S/C25H36O6/c1-6-29-24-15-20-18(4)21(25(27)30-7-2)14-19(22(20)16-31-24)17(3)12-10-8-9-11-13-23(26)28-5/h11-14,16,18,20-21,24H,6-10,15H2,1-5H3/b13-11+,17-12+/t18-,20-,21+,24+/m0/s1.
What are the key properties of ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate?
ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4aS,5S,6S)-3-ethoxy-8-[(2E,7E)-9-methoxy-9-oxonona-2,7-dien-2-yl]-5-methyl-4,4a,5,6-tetrahydro-3H-isochromene-6-carboxylate is sourced from PubChem (CID 134864657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).