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

C18H30O7 — CID 44563909

IUPACmethyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H30O7/c1-10(12(3)19)6-5-7-13-9-25-18(17(23)16(13)22)15(21)11(2)8-14(20)24-4/h5-6,8,10,12-13,15-19,21-23H,7,9H2,1-4H3/b6-5+,11-8+/t10-,12+,13+,15-,16-,17-,18+/m1/s1
InChIKeyYRHYIRPPFMKIRA-NJVPSIFASA-N
MW358.43 g/mol
LogP0.17
Rot. Bonds7

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

methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate (PubChem CID 44563909) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
PubChem CID44563909
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Namemethyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H30O7/c1-10(12(3)19)6-5-7-13-9-25-18(17(23)16(13)22)15(21)11(2)8-14(20)24-4/h5-6,8,10,12-13,15-19,21-23H,7,9H2,1-4H3/b6-5+,11-8+/t10-,12+,13+,15-,16-,17-,18+/m1/s1
InChIKeyYRHYIRPPFMKIRA-NJVPSIFASA-N
XLogP0.17
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The IUPAC name of methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate (CID 44563909) is methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The canonical SMILES for methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate is COC(=O)/C=C(\C)[C@@H](O)[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 (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The InChIKey is YRHYIRPPFMKIRA-NJVPSIFASA-N. The full InChI is InChI=1S/C18H30O7/c1-10(12(3)19)6-5-7-13-9-25-18(17(23)16(13)22)15(21)11(2)8-14(20)24-4/h5-6,8,10,12-13,15-19,21-23H,7,9H2,1-4H3/b6-5+,11-8+/t10-,12+,13+,15-,16-,17-,18+/m1/s1.
What are the key properties of methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate has a molecular weight of 358.43 g/mol, XLogP of 0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate is sourced from PubChem (CID 44563909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).