2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-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

C31H50O9 — CID 134319503

IUPAC2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-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
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]1COC1O[C@H](C)C(O)C(OC)C1OC
InChIInChI=1S/C31H50O9/c1-8-26-24(18-38-31-30(37-7)29(36-6)28(35)22(5)39-31)16-20(3)9-11-25(33)21(4)17-23(13-14-32)15-19(2)10-12-27(34)40-26/h9,11,14,16,19,21-24,26,28-31,35H,8,10,12-13,15,17-18H2,1-7H3/b11-9+,20-16+/t19-,21+,22+,23+,24+,26+,28?,29?,30?,31?/m0/s1
InChIKeyGCOYTPUFRYRXRX-MMFRMMGGSA-N
MW566.73 g/mol
LogP4.20
Rot. Bonds8

About 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-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,16R)-16-ethyl-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 134319503) has the molecular formula C31H50O9 and a molecular weight of 566.73 g/mol. Its IUPAC name is 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-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,16R)-16-ethyl-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 CID134319503
Molecular FormulaC31H50O9
Molecular Weight566.73 g/mol
Exact Mass566.35
IUPAC Name2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-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
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]1COC1O[C@H](C)C(O)C(OC)C1OC
InChIInChI=1S/C31H50O9/c1-8-26-24(18-38-31-30(37-7)29(36-6)28(35)22(5)39-31)16-20(3)9-11-25(33)21(4)17-23(13-14-32)15-19(2)10-12-27(34)40-26/h9,11,14,16,19,21-24,26,28-31,35H,8,10,12-13,15,17-18H2,1-7H3/b11-9+,20-16+/t19-,21+,22+,23+,24+,26+,28?,29?,30?,31?/m0/s1
InChIKeyGCOYTPUFRYRXRX-MMFRMMGGSA-N
XLogP4.20
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.20
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,16R)-16-ethyl-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,16R)-16-ethyl-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,16R)-16-ethyl-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 134319503) is 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-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,16R)-16-ethyl-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,16R)-16-ethyl-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 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]1COC1O[C@H](C)C(O)C(OC)C1OC.
What is the InChIKey of 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-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 GCOYTPUFRYRXRX-MMFRMMGGSA-N. The full InChI is InChI=1S/C31H50O9/c1-8-26-24(18-38-31-30(37-7)29(36-6)28(35)22(5)39-31)16-20(3)9-11-25(33)21(4)17-23(13-14-32)15-19(2)10-12-27(34)40-26/h9,11,14,16,19,21-24,26,28-31,35H,8,10,12-13,15,17-18H2,1-7H3/b11-9+,20-16+/t19-,21+,22+,23+,24+,26+,28?,29?,30?,31?/m0/s1.
What are the key properties of 2-[(5S,7R,9R,11E,13E,15R,16R)-16-ethyl-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,16R)-16-ethyl-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 566.73 g/mol, XLogP of 4.20, 8 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,16R)-16-ethyl-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 134319503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).