2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C29H46O6 — CID 143150211

IUPAC2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)CC[C@H](C)C[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1CCC[C@@H](C)O1
InChIInChI=1S/C29H46O6/c1-6-27-25(19-33-29-9-7-8-23(5)34-29)17-21(3)10-12-26(31)22(4)18-24(14-15-30)16-20(2)11-13-28(32)35-27/h10,12,15,17,20,22-25,27,29H,6-9,11,13-14,16,18-19H2,1-5H3/b12-10+,21-17+/t20-,22+,23+,24+,25+,27+,29+/m0/s1
InChIKeyPOWBJESFURZMMO-WCSRCFEASA-N
MW490.68 g/mol
LogP5.98
Rot. Bonds6

About 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 143150211) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
PubChem CID143150211
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCC[C@H]1OC(=O)CC[C@H](C)C[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1CCC[C@@H](C)O1
InChIInChI=1S/C29H46O6/c1-6-27-25(19-33-29-9-7-8-23(5)34-29)17-21(3)10-12-26(31)22(4)18-24(14-15-30)16-20(2)11-13-28(32)35-27/h10,12,15,17,20,22-25,27,29H,6-9,11,13-14,16,18-19H2,1-5H3/b12-10+,21-17+/t20-,22+,23+,24+,25+,27+,29+/m0/s1
InChIKeyPOWBJESFURZMMO-WCSRCFEASA-N
XLogP5.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The IUPAC name of 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 143150211) is 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The canonical SMILES for 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CC[C@H]1OC(=O)CC[C@H](C)C[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1CCC[C@@H](C)O1.
What is the InChIKey of 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The InChIKey is POWBJESFURZMMO-WCSRCFEASA-N. The full InChI is InChI=1S/C29H46O6/c1-6-27-25(19-33-29-9-7-8-23(5)34-29)17-21(3)10-12-26(31)22(4)18-24(14-15-30)16-20(2)11-13-28(32)35-27/h10,12,15,17,20,22-25,27,29H,6-9,11,13-14,16,18-19H2,1-5H3/b12-10+,21-17+/t20-,22+,23+,24+,25+,27+,29+/m0/s1.
What are the key properties of 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 490.68 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-5,9,13-trimethyl-15-[[(2R,6R)-6-methyloxan-2-yl]oxymethyl]-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 143150211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).