ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate

C25H34O4 — CID 101265973

IUPACethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1O)C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O2
InChIInChI=1S/C25H34O4/c1-7-28-24(27)22-19(5)16-21-20(23(22)26)13-15-25(6,29-21)14-9-12-18(4)11-8-10-17(2)3/h10,12-13,15-16,26H,7-9,11,14H2,1-6H3/b18-12+/t25-/m0/s1
InChIKeyKUGXZWQECNOJIH-QAKGTIEWSA-N
MW398.54 g/mol
LogP6.51
Rot. Bonds8

About ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate

ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate (PubChem CID 101265973) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
PubChem CID101265973
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Nameethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1O)C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O2
InChIInChI=1S/C25H34O4/c1-7-28-24(27)22-19(5)16-21-20(23(22)26)13-15-25(6,29-21)14-9-12-18(4)11-8-10-17(2)3/h10,12-13,15-16,26H,7-9,11,14H2,1-6H3/b18-12+/t25-/m0/s1
InChIKeyKUGXZWQECNOJIH-QAKGTIEWSA-N
XLogP6.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate?
The IUPAC name of ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate (CID 101265973) is ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate is CCOC(=O)c1c(C)cc2c(c1O)C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)O2.
What is the InChIKey of ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate?
The InChIKey is KUGXZWQECNOJIH-QAKGTIEWSA-N. The full InChI is InChI=1S/C25H34O4/c1-7-28-24(27)22-19(5)16-21-20(23(22)26)13-15-25(6,29-21)14-9-12-18(4)11-8-10-17(2)3/h10,12-13,15-16,26H,7-9,11,14H2,1-6H3/b18-12+/t25-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate?
ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate has a molecular weight of 398.54 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate is sourced from PubChem (CID 101265973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).