methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate

C18H30O7 — CID 71019354

IUPACmethyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate
SMILESCCC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@](OC)(C(C)(C)CO)O1
InChIInChI=1S/C18H30O7/c1-7-8-14-9-13(10-15(21)22-5)16(24-12(2)20)18(23-6,25-14)17(3,4)11-19/h10,14,16,19H,7-9,11H2,1-6H3/b13-10+/t14-,16+,18-/m1/s1
InChIKeyBJGJTLMQNBGABX-VYRZRDONSA-N
MW358.43 g/mol
LogP1.97
Rot. Bonds7

About methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate

methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate (PubChem CID 71019354) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate
PubChem CID71019354
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Namemethyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate
SMILESCCC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@](OC)(C(C)(C)CO)O1
InChIInChI=1S/C18H30O7/c1-7-8-14-9-13(10-15(21)22-5)16(24-12(2)20)18(23-6,25-14)17(3,4)11-19/h10,14,16,19H,7-9,11H2,1-6H3/b13-10+/t14-,16+,18-/m1/s1
InChIKeyBJGJTLMQNBGABX-VYRZRDONSA-N
XLogP1.97
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate (CID 71019354) is methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate is CCC[C@@H]1C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@](OC)(C(C)(C)CO)O1.
What is the InChIKey of methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate?
The InChIKey is BJGJTLMQNBGABX-VYRZRDONSA-N. The full InChI is InChI=1S/C18H30O7/c1-7-8-14-9-13(10-15(21)22-5)16(24-12(2)20)18(23-6,25-14)17(3,4)11-19/h10,14,16,19H,7-9,11H2,1-6H3/b13-10+/t14-,16+,18-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate?
methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate has a molecular weight of 358.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,3S,6R)-3-acetyloxy-2-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-6-propyloxan-4-ylidene]acetate is sourced from PubChem (CID 71019354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).