[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate

C18H28O6 — CID 44604188

IUPAC[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate
SMILESC=CC(=O)O[C@H](C)C/C=C/C(=O)O[C@H](C)CC[C@H](C=C)OCOC
InChIInChI=1S/C18H28O6/c1-6-16(22-13-21-5)12-11-15(4)24-18(20)10-8-9-14(3)23-17(19)7-2/h6-8,10,14-16H,1-2,9,11-13H2,3-5H3/b10-8+/t14-,15-,16+/m1/s1
InChIKeyXTPYWJFGPVFRFL-SSOCVUBWSA-N
MW340.42 g/mol
LogP2.94
Rot. Bonds13

About [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate

[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate (PubChem CID 44604188) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate.

Molecular Properties

Compound Name[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate
PubChem CID44604188
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate
SMILESC=CC(=O)O[C@H](C)C/C=C/C(=O)O[C@H](C)CC[C@H](C=C)OCOC
InChIInChI=1S/C18H28O6/c1-6-16(22-13-21-5)12-11-15(4)24-18(20)10-8-9-14(3)23-17(19)7-2/h6-8,10,14-16H,1-2,9,11-13H2,3-5H3/b10-8+/t14-,15-,16+/m1/s1
InChIKeyXTPYWJFGPVFRFL-SSOCVUBWSA-N
XLogP2.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
Hyptolide
CID 11485463
Pectinolide A
CID 10041041
(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione
CID 134157703
Anamarine
CID 5477554
Homaxinolide A
CID 10040732
Spicigeroide
CID 10251859
Umuravumbolide
CID 11161084
[(E)-1,1-diacetyloxynon-2-en-4-yl] acetate
CID 24848729
(5S)-5-Methoxy-5-(tetradeca-2,5,8-trien-1-yl)furan-2(5H)-one
CID 71367577
[(E,3S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
CID 101125555
[(E,2R)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
CID 162908382

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate?
The IUPAC name of [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate (CID 44604188) is [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate.
What is the SMILES notation for [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate?
The canonical SMILES for [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate is C=CC(=O)O[C@H](C)C/C=C/C(=O)O[C@H](C)CC[C@H](C=C)OCOC.
What is the InChIKey of [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate?
The InChIKey is XTPYWJFGPVFRFL-SSOCVUBWSA-N. The full InChI is InChI=1S/C18H28O6/c1-6-16(22-13-21-5)12-11-15(4)24-18(20)10-8-9-14(3)23-17(19)7-2/h6-8,10,14-16H,1-2,9,11-13H2,3-5H3/b10-8+/t14-,15-,16+/m1/s1.
What are the key properties of [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate?
[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 2.94, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate is sourced from PubChem (CID 44604188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).