1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one

C21H36O6 — CID 56609385

IUPAC1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one
SMILESCCCCC(=O)C=C(C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H36O6/c1-5-6-7-16(23)8-12(2)9-17-20(25)19(24)15(11-26-17)10-18-21(27-18)13(3)14(4)22/h8,13-15,17-22,24-25H,5-7,9-11H2,1-4H3/t13-,14-,15-,17-,18-,19+,20-,21-/m0/s1
InChIKeyAJXWTFCXNYMYNC-VUTGALGSSA-N
MW384.51 g/mol
LogP1.99
Rot. Bonds10

About 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one

1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one (PubChem CID 56609385) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one
PubChem CID56609385
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one
SMILESCCCCC(=O)C=C(C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H36O6/c1-5-6-7-16(23)8-12(2)9-17-20(25)19(24)15(11-26-17)10-18-21(27-18)13(3)14(4)22/h8,13-15,17-22,24-25H,5-7,9-11H2,1-4H3/t13-,14-,15-,17-,18-,19+,20-,21-/m0/s1
InChIKeyAJXWTFCXNYMYNC-VUTGALGSSA-N
XLogP1.99
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one?
The IUPAC name of 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one (CID 56609385) is 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one.
What is the SMILES notation for 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one?
The canonical SMILES for 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one is CCCCC(=O)C=C(C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one?
The InChIKey is AJXWTFCXNYMYNC-VUTGALGSSA-N. The full InChI is InChI=1S/C21H36O6/c1-5-6-7-16(23)8-12(2)9-17-20(25)19(24)15(11-26-17)10-18-21(27-18)13(3)14(4)22/h8,13-15,17-22,24-25H,5-7,9-11H2,1-4H3/t13-,14-,15-,17-,18-,19+,20-,21-/m0/s1.
What are the key properties of 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one?
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one has a molecular weight of 384.51 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-2-methyloct-2-en-4-one is sourced from PubChem (CID 56609385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).