propan-2-yl (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

C20H34O7 — CID 44563911

IUPACpropan-2-yl (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
SMILESC/C(=C\C(=O)OC(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/C20H34O7/c1-11(2)27-16(22)9-13(4)17(23)20-19(25)18(24)15(10-26-20)8-6-7-12(3)14(5)21/h6-7,9,11-12,14-15,17-21,23-25H,8,10H2,1-5H3/b7-6+,13-9+/t12-,14+,15+,17-,18-,19-,20+/m1/s1
InChIKeyBCIGZAGSJJJJSK-ZNEQUWIYSA-N
MW386.49 g/mol
LogP0.95
Rot. Bonds8

About propan-2-yl (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

propan-2-yl (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 44563911) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is propan-2-yl (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 Namepropan-2-yl (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 CID44563911
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Namepropan-2-yl (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
SMILESC/C(=C\C(=O)OC(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/C20H34O7/c1-11(2)27-16(22)9-13(4)17(23)20-19(25)18(24)15(10-26-20)8-6-7-12(3)14(5)21/h6-7,9,11-12,14-15,17-21,23-25H,8,10H2,1-5H3/b7-6+,13-9+/t12-,14+,15+,17-,18-,19-,20+/m1/s1
InChIKeyBCIGZAGSJJJJSK-ZNEQUWIYSA-N
XLogP0.95
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 50.95
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (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 propan-2-yl (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 44563911) is propan-2-yl (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 propan-2-yl (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 propan-2-yl (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 C/C(=C\C(=O)OC(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 propan-2-yl (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 BCIGZAGSJJJJSK-ZNEQUWIYSA-N. The full InChI is InChI=1S/C20H34O7/c1-11(2)27-16(22)9-13(4)17(23)20-19(25)18(24)15(10-26-20)8-6-7-12(3)14(5)21/h6-7,9,11-12,14-15,17-21,23-25H,8,10H2,1-5H3/b7-6+,13-9+/t12-,14+,15+,17-,18-,19-,20+/m1/s1.
What are the key properties of propan-2-yl (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?
propan-2-yl (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 386.49 g/mol, XLogP of 0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (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 44563911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).