2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid

C26H46O7 — CID 52952025

IUPAC2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid
SMILESCO[C@H]1[C@H](C)[C@H](CC(=O)O)O[C@](O)([C@@H](C)C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)C=C(C)C)C1(C)C
InChIInChI=1S/C26H46O7/c1-14(2)11-16(4)22-25(9,33-22)21(29)15(3)12-17(5)26(30)24(7,8)23(31-10)18(6)19(32-26)13-20(27)28/h11,15-19,21-23,29-30H,12-13H2,1-10H3,(H,27,28)/t15-,16-,17-,18+,19-,21-,22+,23-,25+,26+/m0/s1
InChIKeyABLGLEMPOXGHOL-ZRAAXUGRSA-N
MW470.65 g/mol
LogP4.01
Rot. Bonds10

About 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid

2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid (PubChem CID 52952025) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid
PubChem CID52952025
Molecular FormulaC26H46O7
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Name2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid
SMILESCO[C@H]1[C@H](C)[C@H](CC(=O)O)O[C@](O)([C@@H](C)C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)C=C(C)C)C1(C)C
InChIInChI=1S/C26H46O7/c1-14(2)11-16(4)22-25(9,33-22)21(29)15(3)12-17(5)26(30)24(7,8)23(31-10)18(6)19(32-26)13-20(27)28/h11,15-19,21-23,29-30H,12-13H2,1-10H3,(H,27,28)/t15-,16-,17-,18+,19-,21-,22+,23-,25+,26+/m0/s1
InChIKeyABLGLEMPOXGHOL-ZRAAXUGRSA-N
XLogP4.01
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid (CID 52952025) is 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid is CO[C@H]1[C@H](C)[C@H](CC(=O)O)O[C@](O)([C@@H](C)C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)C=C(C)C)C1(C)C.
What is the InChIKey of 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid?
The InChIKey is ABLGLEMPOXGHOL-ZRAAXUGRSA-N. The full InChI is InChI=1S/C26H46O7/c1-14(2)11-16(4)22-25(9,33-22)21(29)15(3)12-17(5)26(30)24(7,8)23(31-10)18(6)19(32-26)13-20(27)28/h11,15-19,21-23,29-30H,12-13H2,1-10H3,(H,27,28)/t15-,16-,17-,18+,19-,21-,22+,23-,25+,26+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid?
2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid has a molecular weight of 470.65 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,6R)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid is sourced from PubChem (CID 52952025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).