ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate

C21H34O5 — CID 134974364

IUPACethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)[C@H](OC)[C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C21H34O5/c1-8-25-21(23)17(6)12-15(4)19(24-7)14(3)11-16(5)20-13(2)9-10-18(22)26-20/h11-15,19-20H,8-10H2,1-7H3/b16-11+,17-12+/t13-,14+,15+,19-,20+/m1/s1
InChIKeyYGNCBIWKGPWWMS-KVQISLLDSA-N
MW366.50 g/mol
LogP4.07
Rot. Bonds8

About ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate

ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate (PubChem CID 134974364) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate
PubChem CID134974364
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Nameethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)[C@H](OC)[C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C
InChIInChI=1S/C21H34O5/c1-8-25-21(23)17(6)12-15(4)19(24-7)14(3)11-16(5)20-13(2)9-10-18(22)26-20/h11-15,19-20H,8-10H2,1-7H3/b16-11+,17-12+/t13-,14+,15+,19-,20+/m1/s1
InChIKeyYGNCBIWKGPWWMS-KVQISLLDSA-N
XLogP4.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate?
The IUPAC name of ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate (CID 134974364) is ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate.
What is the SMILES notation for ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate?
The canonical SMILES for ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate is CCOC(=O)/C(C)=C/[C@H](C)[C@H](OC)[C@@H](C)/C=C(\C)[C@H]1OC(=O)CC[C@H]1C.
What is the InChIKey of ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate?
The InChIKey is YGNCBIWKGPWWMS-KVQISLLDSA-N. The full InChI is InChI=1S/C21H34O5/c1-8-25-21(23)17(6)12-15(4)19(24-7)14(3)11-16(5)20-13(2)9-10-18(22)26-20/h11-15,19-20H,8-10H2,1-7H3/b16-11+,17-12+/t13-,14+,15+,19-,20+/m1/s1.
What are the key properties of ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate?
ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate has a molecular weight of 366.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,5R,6S,7E)-5-methoxy-2,4,6-trimethyl-8-[(2S,3R)-3-methyl-6-oxooxan-2-yl]nona-2,7-dienoate is sourced from PubChem (CID 134974364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).