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

C26H40O6 — CID 59566128

IUPAC[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-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@](C)(C(C)(C)/C=C/C=O)O1
InChIInChI=1S/C26H40O6/c1-7-9-10-11-12-15-22(28)31-24-20(19-23(29)30-6)18-21(14-8-2)32-26(24,5)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
InChIKeySRRQVWYSKHKVAM-CBJVGMTGSA-N
MW448.60 g/mol
LogP5.26
Rot. Bonds13

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

[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate (PubChem CID 59566128) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-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)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate
PubChem CID59566128
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-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@](C)(C(C)(C)/C=C/C=O)O1
InChIInChI=1S/C26H40O6/c1-7-9-10-11-12-15-22(28)31-24-20(19-23(29)30-6)18-21(14-8-2)32-26(24,5)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
InChIKeySRRQVWYSKHKVAM-CBJVGMTGSA-N
XLogP5.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-(2-methoxy-2-oxoethylidene)-2-methyl-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)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate (CID 59566128) is [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-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)-4-(2-methoxy-2-oxoethylidene)-2-methyl-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)-4-(2-methoxy-2-oxoethylidene)-2-methyl-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@](C)(C(C)(C)/C=C/C=O)O1.
What is the InChIKey of [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
The InChIKey is SRRQVWYSKHKVAM-CBJVGMTGSA-N. The full InChI is InChI=1S/C26H40O6/c1-7-9-10-11-12-15-22(28)31-24-20(19-23(29)30-6)18-21(14-8-2)32-26(24,5)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)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate?
[(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate has a molecular weight of 448.60 g/mol, XLogP of 5.26, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-2-methyl-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]-6-prop-2-enyloxan-3-yl] octanoate is sourced from PubChem (CID 59566128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).