[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate

C21H34O8 — CID 11742523

IUPAC[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate
SMILESC/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O)[C@@H](COC(C)=O)C(=O)[C@H](CO)[C@@H](O)CC(=O)CC
InChIInChI=1S/C21H34O8/c1-6-8-12(3)20-21(5,29-20)19(27)16(11-28-13(4)23)18(26)15(10-22)17(25)9-14(24)7-2/h6,8,12,15-17,19-20,22,25,27H,7,9-11H2,1-5H3/b8-6-/t12-,15+,16-,17-,19-,20+,21-/m0/s1
InChIKeySBLOXXNHAVLBGJ-UADXIBHVSA-N
MW414.50 g/mol
LogP0.80
Rot. Bonds13

About [(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate

[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate (PubChem CID 11742523) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate.

Molecular Properties

Compound Name[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate
PubChem CID11742523
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate
SMILESC/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O)[C@@H](COC(C)=O)C(=O)[C@H](CO)[C@@H](O)CC(=O)CC
InChIInChI=1S/C21H34O8/c1-6-8-12(3)20-21(5,29-20)19(27)16(11-28-13(4)23)18(26)15(10-22)17(25)9-14(24)7-2/h6,8,12,15-17,19-20,22,25,27H,7,9-11H2,1-5H3/b8-6-/t12-,15+,16-,17-,19-,20+,21-/m0/s1
InChIKeySBLOXXNHAVLBGJ-UADXIBHVSA-N
XLogP0.80
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate?
The IUPAC name of [(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate (CID 11742523) is [(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate.
What is the SMILES notation for [(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate?
The canonical SMILES for [(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate is C/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O)[C@@H](COC(C)=O)C(=O)[C@H](CO)[C@@H](O)CC(=O)CC.
What is the InChIKey of [(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate?
The InChIKey is SBLOXXNHAVLBGJ-UADXIBHVSA-N. The full InChI is InChI=1S/C21H34O8/c1-6-8-12(3)20-21(5,29-20)19(27)16(11-28-13(4)23)18(26)15(10-22)17(25)9-14(24)7-2/h6,8,12,15-17,19-20,22,25,27H,7,9-11H2,1-5H3/b8-6-/t12-,15+,16-,17-,19-,20+,21-/m0/s1.
What are the key properties of [(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate?
[(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate has a molecular weight of 414.50 g/mol, XLogP of 0.80, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-5-hydroxy-4-(hydroxymethyl)-2-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3,7-dioxononyl] acetate is sourced from PubChem (CID 11742523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).