3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate

C18H26O9 — CID 10691532

IUPAC3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)CC[C@H]1C[C@H](OC)OC/C1=C/COC(=O)CC(=O)OC
InChIInChI=1S/C18H26O9/c1-23-15(20)9-14(19)5-4-12-8-18(25-3)27-11-13(12)6-7-26-17(22)10-16(21)24-2/h6,12,18H,4-5,7-11H2,1-3H3/b13-6-/t12-,18+/m0/s1
InChIKeyTVCDINJXXIPGJM-VBJVUFJOSA-N
MW386.40 g/mol
LogP0.94
Rot. Bonds10

About 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate

3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate (PubChem CID 10691532) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate
PubChem CID10691532
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)CC[C@H]1C[C@H](OC)OC/C1=C/COC(=O)CC(=O)OC
InChIInChI=1S/C18H26O9/c1-23-15(20)9-14(19)5-4-12-8-18(25-3)27-11-13(12)6-7-26-17(22)10-16(21)24-2/h6,12,18H,4-5,7-11H2,1-3H3/b13-6-/t12-,18+/m0/s1
InChIKeyTVCDINJXXIPGJM-VBJVUFJOSA-N
XLogP0.94
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate (CID 10691532) is 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate is COC(=O)CC(=O)CC[C@H]1C[C@H](OC)OC/C1=C/COC(=O)CC(=O)OC.
What is the InChIKey of 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate?
The InChIKey is TVCDINJXXIPGJM-VBJVUFJOSA-N. The full InChI is InChI=1S/C18H26O9/c1-23-15(20)9-14(19)5-4-12-8-18(25-3)27-11-13(12)6-7-26-17(22)10-16(21)24-2/h6,12,18H,4-5,7-11H2,1-3H3/b13-6-/t12-,18+/m0/s1.
What are the key properties of 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate?
3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate has a molecular weight of 386.40 g/mol, XLogP of 0.94, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2E)-2-[(4S,6R)-6-methoxy-4-(5-methoxy-3,5-dioxopentyl)oxan-3-ylidene]ethyl] 1-O-methyl propanedioate is sourced from PubChem (CID 10691532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).