(2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one

C19H32O7 — CID 52952028

IUPAC(2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
SMILESC/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@@H](CO)C(=O)[C@@H]1CO[C@@](O)(CC)C[C@@H]1O
InChIInChI=1S/C19H32O7/c1-5-7-11(3)17-18(4,26-17)16(23)12(9-20)15(22)13-10-25-19(24,6-2)8-14(13)21/h5,7,11-14,16-17,20-21,23-24H,6,8-10H2,1-4H3/b7-5-/t11-,12-,13+,14-,16-,17+,18+,19-/m0/s1
InChIKeyVJPJOSSWTOMULO-IMRKROECSA-N
MW372.46 g/mol
LogP0.39
Rot. Bonds8

About (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one

(2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one (PubChem CID 52952028) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
PubChem CID52952028
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
SMILESC/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@@H](CO)C(=O)[C@@H]1CO[C@@](O)(CC)C[C@@H]1O
InChIInChI=1S/C19H32O7/c1-5-7-11(3)17-18(4,26-17)16(23)12(9-20)15(22)13-10-25-19(24,6-2)8-14(13)21/h5,7,11-14,16-17,20-21,23-24H,6,8-10H2,1-4H3/b7-5-/t11-,12-,13+,14-,16-,17+,18+,19-/m0/s1
InChIKeyVJPJOSSWTOMULO-IMRKROECSA-N
XLogP0.39
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one?
The IUPAC name of (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one (CID 52952028) is (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one.
What is the SMILES notation for (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one?
The canonical SMILES for (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one is C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@@H](CO)C(=O)[C@@H]1CO[C@@](O)(CC)C[C@@H]1O.
What is the InChIKey of (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one?
The InChIKey is VJPJOSSWTOMULO-IMRKROECSA-N. The full InChI is InChI=1S/C19H32O7/c1-5-7-11(3)17-18(4,26-17)16(23)12(9-20)15(22)13-10-25-19(24,6-2)8-14(13)21/h5,7,11-14,16-17,20-21,23-24H,6,8-10H2,1-4H3/b7-5-/t11-,12-,13+,14-,16-,17+,18+,19-/m0/s1.
What are the key properties of (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one?
(2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one has a molecular weight of 372.46 g/mol, XLogP of 0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one is sourced from PubChem (CID 52952028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).