(2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one

C18H30O8 — CID 53362388

IUPAC(2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one
SMILESCOCO[C@H]([C@@H](C)OCOC)[C@@H](C/C=C/[C@H]1CC=CC(=O)O1)OCOC
InChIInChI=1S/C18H30O8/c1-14(23-11-20-2)18(25-13-22-4)16(24-12-21-3)9-5-7-15-8-6-10-17(19)26-15/h5-7,10,14-16,18H,8-9,11-13H2,1-4H3/b7-5+/t14-,15+,16-,18-/m1/s1
InChIKeyGVGVKOOXRGDGIR-ZKKLDNFUSA-N
MW374.43 g/mol
LogP1.79
Rot. Bonds14

About (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one

(2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 53362388) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one
PubChem CID53362388
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name(2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one
SMILESCOCO[C@H]([C@@H](C)OCOC)[C@@H](C/C=C/[C@H]1CC=CC(=O)O1)OCOC
InChIInChI=1S/C18H30O8/c1-14(23-11-20-2)18(25-13-22-4)16(24-12-21-3)9-5-7-15-8-6-10-17(19)26-15/h5-7,10,14-16,18H,8-9,11-13H2,1-4H3/b7-5+/t14-,15+,16-,18-/m1/s1
InChIKeyGVGVKOOXRGDGIR-ZKKLDNFUSA-N
XLogP1.79
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Boronolide
CID 10474298
Hyptolide
CID 11485463
Pectinolide A
CID 10041041
Anamarine
CID 5477554
10-Epi-Olguine
CID 6442294
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
Spicigeroide
CID 10251859
[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate
CID 14757880
Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
Umuravumbolide
CID 11161084
[(2R,3S)-2-[(2S,3S)-3-[(E,3S,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 102116886

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one (CID 53362388) is (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one is COCO[C@H]([C@@H](C)OCOC)[C@@H](C/C=C/[C@H]1CC=CC(=O)O1)OCOC.
What is the InChIKey of (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is GVGVKOOXRGDGIR-ZKKLDNFUSA-N. The full InChI is InChI=1S/C18H30O8/c1-14(23-11-20-2)18(25-13-22-4)16(24-12-21-3)9-5-7-15-8-6-10-17(19)26-15/h5-7,10,14-16,18H,8-9,11-13H2,1-4H3/b7-5+/t14-,15+,16-,18-/m1/s1.
What are the key properties of (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one?
(2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 374.43 g/mol, XLogP of 1.79, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,4R,5R,6R)-4,5,6-tris(methoxymethoxy)hept-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 53362388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).