[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate

C26H40O7 — CID 11248280

IUPAC[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
SMILESC=CC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](OC)(C(C)(C)/C=C/C=O)O1
InChIInChI=1S/C26H40O7/c1-7-9-10-11-12-15-22(28)32-24-20(19-23(29)30-5)18-21(14-8-2)33-26(24,31-6)25(3,4)16-13-17-27/h8,13,16-17,19,21,24H,2,7,9-12,14-15,18H2,1,3-6H3/b16-13+,20-19+/t21-,24+,26-/m1/s1
InChIKeyZGEADKNYGXXSRP-CBJVGMTGSA-N
MW464.60 g/mol
LogP4.85
Rot. Bonds14

About [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate

[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate (PubChem CID 11248280) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
PubChem CID11248280
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
SMILESC=CC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](OC)(C(C)(C)/C=C/C=O)O1
InChIInChI=1S/C26H40O7/c1-7-9-10-11-12-15-22(28)32-24-20(19-23(29)30-5)18-21(14-8-2)33-26(24,31-6)25(3,4)16-13-17-27/h8,13,16-17,19,21,24H,2,7,9-12,14-15,18H2,1,3-6H3/b16-13+,20-19+/t21-,24+,26-/m1/s1
InChIKeyZGEADKNYGXXSRP-CBJVGMTGSA-N
XLogP4.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate (CID 11248280) is [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate is C=CC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@](OC)(C(C)(C)/C=C/C=O)O1.
What is the InChIKey of [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
The InChIKey is ZGEADKNYGXXSRP-CBJVGMTGSA-N. The full InChI is InChI=1S/C26H40O7/c1-7-9-10-11-12-15-22(28)32-24-20(19-23(29)30-5)18-21(14-8-2)33-26(24,31-6)25(3,4)16-13-17-27/h8,13,16-17,19,21,24H,2,7,9-12,14-15,18H2,1,3-6H3/b16-13+,20-19+/t21-,24+,26-/m1/s1.
What are the key properties of [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
[(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate has a molecular weight of 464.60 g/mol, XLogP of 4.85, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate is sourced from PubChem (CID 11248280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).