[(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate

C24H40O7 — CID 59566117

IUPAC[(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-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)CO)O1
InChIInChI=1S/C24H40O7/c1-7-9-10-11-12-14-20(26)30-22-18(16-21(27)28-5)15-19(13-8-2)31-24(22,29-6)23(3,4)17-25/h8,16,19,22,25H,2,7,9-15,17H2,1,3-6H3/b18-16-/t19-,22+,24-/m1/s1
InChIKeyNKHCIJGANWSJIE-ORQNABOJSA-N
MW440.58 g/mol
LogP4.08
Rot. Bonds13

About [(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate

[(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate (PubChem CID 59566117) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
PubChem CID59566117
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name[(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-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)CO)O1
InChIInChI=1S/C24H40O7/c1-7-9-10-11-12-14-20(26)30-22-18(16-21(27)28-5)15-19(13-8-2)31-24(22,29-6)23(3,4)17-25/h8,16,19,22,25H,2,7,9-15,17H2,1,3-6H3/b18-16-/t19-,22+,24-/m1/s1
InChIKeyNKHCIJGANWSJIE-ORQNABOJSA-N
XLogP4.08
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate (CID 59566117) is [(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-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)CO)O1.
What is the InChIKey of [(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate?
The InChIKey is NKHCIJGANWSJIE-ORQNABOJSA-N. The full InChI is InChI=1S/C24H40O7/c1-7-9-10-11-12-14-20(26)30-22-18(16-21(27)28-5)15-19(13-8-2)31-24(22,29-6)23(3,4)17-25/h8,16,19,22,25H,2,7,9-15,17H2,1,3-6H3/b18-16-/t19-,22+,24-/m1/s1.
What are the key properties of [(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate?
[(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate has a molecular weight of 440.58 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6R)-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate is sourced from PubChem (CID 59566117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).