methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate

C10H18O6 — CID 139210657

IUPACmethyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate
SMILESCOCO[C@@H](C/C=C/C(=O)OC)[C@H](O)CO
InChIInChI=1S/C10H18O6/c1-14-7-16-9(8(12)6-11)4-3-5-10(13)15-2/h3,5,8-9,11-12H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1
InChIKeyIWTXVVCDWKZWNP-ZHBVTVBMSA-N
MW234.25 g/mol
LogP-0.55
Rot. Bonds8

About methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate

methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate (PubChem CID 139210657) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate
PubChem CID139210657
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Namemethyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate
SMILESCOCO[C@@H](C/C=C/C(=O)OC)[C@H](O)CO
InChIInChI=1S/C10H18O6/c1-14-7-16-9(8(12)6-11)4-3-5-10(13)15-2/h3,5,8-9,11-12H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1
InChIKeyIWTXVVCDWKZWNP-ZHBVTVBMSA-N
XLogP-0.55
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pectinolide C
CID 10038670
[(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
CID 155539444
(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 155539748
Botryolide E
CID 53324482
Colletodiol
CID 11277576
4-Keto-Clonostachydiol
CID 10469094
(1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
CID 132525149
(1S,2R,3E,7S,11Z,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
CID 134133459
Musacin A
CID 10586494
Clonostachydiol
CID 6507074
CID 381251
CID 381251
Seiricuprolide
CID 6443374

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate?
The IUPAC name of methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate (CID 139210657) is methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate.
What is the SMILES notation for methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate?
The canonical SMILES for methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate is COCO[C@@H](C/C=C/C(=O)OC)[C@H](O)CO.
What is the InChIKey of methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate?
The InChIKey is IWTXVVCDWKZWNP-ZHBVTVBMSA-N. The full InChI is InChI=1S/C10H18O6/c1-14-7-16-9(8(12)6-11)4-3-5-10(13)15-2/h3,5,8-9,11-12H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1.
What are the key properties of methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate?
methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate has a molecular weight of 234.25 g/mol, XLogP of -0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate is sourced from PubChem (CID 139210657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).