2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C29H46O9 — CID 134319921

IUPAC2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCOC1C(OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)C[C@@H](C)CCC(=O)OC2)O[C@H](C)C(O)C1OC
InChIInChI=1S/C29H46O9/c1-18-7-9-24(31)20(3)15-22(11-12-30)13-19(2)8-10-25(32)36-16-23(14-18)17-37-29-28(35-6)27(34-5)26(33)21(4)38-29/h7,9,12,14,19-23,26-29,33H,8,10-11,13,15-17H2,1-6H3/b9-7+,18-14+/t19-,20+,21+,22+,23-,26?,27?,28?,29?/m0/s1
InChIKeyPCGGLUGSTMDLGL-AALOIVRESA-N
MW538.68 g/mol
LogP3.42
Rot. Bonds7

About 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 134319921) has the molecular formula C29H46O9 and a molecular weight of 538.68 g/mol. Its IUPAC name is 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
PubChem CID134319921
Molecular FormulaC29H46O9
Molecular Weight538.68 g/mol
Exact Mass538.31
IUPAC Name2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
SMILESCOC1C(OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)C[C@@H](C)CCC(=O)OC2)O[C@H](C)C(O)C1OC
InChIInChI=1S/C29H46O9/c1-18-7-9-24(31)20(3)15-22(11-12-30)13-19(2)8-10-25(32)36-16-23(14-18)17-37-29-28(35-6)27(34-5)26(33)21(4)38-29/h7,9,12,14,19-23,26-29,33H,8,10-11,13,15-17H2,1-6H3/b9-7+,18-14+/t19-,20+,21+,22+,23-,26?,27?,28?,29?/m0/s1
InChIKeyPCGGLUGSTMDLGL-AALOIVRESA-N
XLogP3.42
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-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)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The IUPAC name of 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 134319921) is 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The canonical SMILES for 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is COC1C(OC[C@H]2/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)C[C@@H](C)CCC(=O)OC2)O[C@H](C)C(O)C1OC.
What is the InChIKey of 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
The InChIKey is PCGGLUGSTMDLGL-AALOIVRESA-N. The full InChI is InChI=1S/C29H46O9/c1-18-7-9-24(31)20(3)15-22(11-12-30)13-19(2)8-10-25(32)36-16-23(14-18)17-37-29-28(35-6)27(34-5)26(33)21(4)38-29/h7,9,12,14,19-23,26-29,33H,8,10-11,13,15-17H2,1-6H3/b9-7+,18-14+/t19-,20+,21+,22+,23-,26?,27?,28?,29?/m0/s1.
What are the key properties of 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?
2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 538.68 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R,9R,11E,13E,15R)-15-[[(6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 134319921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).