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

C19H32O7 — CID 91038456

IUPAC(2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one
SMILESC=CC[C@H](C)[C@H]1OC1(C)[C@@H](O)[C@@H](CO)C(=O)C1COC(O)(CC)CC1O
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/h5,11-14,16-17,20-21,23-24H,1,6-10H2,2-4H3/t11-,12-,13?,14?,16-,17+,18?,19?/m0/s1
InChIKeyDNEGWVOFTUFQDT-JPFXEBKMSA-N
MW372.46 g/mol
LogP0.39
Rot. Bonds9

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

(2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one (PubChem CID 91038456) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one
PubChem CID91038456
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one
SMILESC=CC[C@H](C)[C@H]1OC1(C)[C@@H](O)[C@@H](CO)C(=O)C1COC(O)(CC)CC1O
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/h5,11-14,16-17,20-21,23-24H,1,6-10H2,2-4H3/t11-,12-,13?,14?,16-,17+,18?,19?/m0/s1
InChIKeyDNEGWVOFTUFQDT-JPFXEBKMSA-N
XLogP0.39
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Myriaporone 4
CID 44575661
Myriaporone 3
CID 71306325
1-(6-Ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)propan-1-one
CID 73836040
Gephyronic acid (hemiketal-beta)
CID 52952025
Gephyronic acid (hemiketal)
CID 52952026
(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
(1S,2R,4R,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 157787494
(2R,3S)-1-[(3R,4S,6R)-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 163194349
Monogalactosyldilinolenoyl-glycerol
CID 129726759
1,2-Dilinolenoyl-3-galactopyranosylglycerol
CID 129716270
Galactopyranosyldilinolenoylglycerol
CID 129730624
Hexyl linoleoyl xyloside
CID 129829838

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one?
The IUPAC name of (2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one (CID 91038456) is (2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one.
What is the SMILES notation for (2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one?
The canonical SMILES for (2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one is C=CC[C@H](C)[C@H]1OC1(C)[C@@H](O)[C@@H](CO)C(=O)C1COC(O)(CC)CC1O.
What is the InChIKey of (2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one?
The InChIKey is DNEGWVOFTUFQDT-JPFXEBKMSA-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/h5,11-14,16-17,20-21,23-24H,1,6-10H2,2-4H3/t11-,12-,13?,14?,16-,17+,18?,19?/m0/s1.
What are the key properties of (2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one?
(2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one has a molecular weight of 372.46 g/mol, XLogP of 0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(6-ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-[(3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]propan-1-one is sourced from PubChem (CID 91038456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).