methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate

C19H32O6 — CID 138978492

IUPACmethyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate
SMILESCOC(=O)/C=C\C(C)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H32O6/c1-12(8-9-17(21)24-4)10-16-19(23)18(22)15(11-25-16)7-5-6-13(2)14(3)20/h5-6,8-9,12-16,18-20,22-23H,7,10-11H2,1-4H3/b6-5+,9-8-/t12?,13-,14+,15+,16+,18-,19+/m1/s1
InChIKeyAKAQVSXZDPPJNX-PCGJMRFLSA-N
MW356.46 g/mol
LogP1.44
Rot. Bonds8

About methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate

methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate (PubChem CID 138978492) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate
PubChem CID138978492
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Namemethyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate
SMILESCOC(=O)/C=C\C(C)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H32O6/c1-12(8-9-17(21)24-4)10-16-19(23)18(22)15(11-25-16)7-5-6-13(2)14(3)20/h5-6,8-9,12-16,18-20,22-23H,7,10-11H2,1-4H3/b6-5+,9-8-/t12?,13-,14+,15+,16+,18-,19+/m1/s1
InChIKeyAKAQVSXZDPPJNX-PCGJMRFLSA-N
XLogP1.44
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate with MolForge

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(1R,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate?
The IUPAC name of methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate (CID 138978492) is methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate.
What is the SMILES notation for methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate?
The canonical SMILES for methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate is COC(=O)/C=C\C(C)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate?
The InChIKey is AKAQVSXZDPPJNX-PCGJMRFLSA-N. The full InChI is InChI=1S/C19H32O6/c1-12(8-9-17(21)24-4)10-16-19(23)18(22)15(11-25-16)7-5-6-13(2)14(3)20/h5-6,8-9,12-16,18-20,22-23H,7,10-11H2,1-4H3/b6-5+,9-8-/t12?,13-,14+,15+,16+,18-,19+/m1/s1.
What are the key properties of methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate?
methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate has a molecular weight of 356.46 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate is sourced from PubChem (CID 138978492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).