(2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C25H45NO8 — CID 44595196

IUPAC(2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2CCC(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C25H45NO8/c1-15-13-25(32-9,34-17(3)16(15)2)21(27)22(28)26-23(31-8)19-10-11-24(4,5)20(33-19)12-18(30-7)14-29-6/h16-21,23,27H,1,10-14H2,2-9H3,(H,26,28)/t16-,17-,18+,19+,20-,21-,23+,25-/m1/s1
InChIKeyWSTYCZLPQWYIIU-JTLAVPBISA-N
MW487.63 g/mol
LogP2.41
Rot. Bonds11

About (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 44595196) has the molecular formula C25H45NO8 and a molecular weight of 487.63 g/mol. Its IUPAC name is (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID44595196
Molecular FormulaC25H45NO8
Molecular Weight487.63 g/mol
Exact Mass487.31
IUPAC Name(2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2CCC(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C25H45NO8/c1-15-13-25(32-9,34-17(3)16(15)2)21(27)22(28)26-23(31-8)19-10-11-24(4,5)20(33-19)12-18(30-7)14-29-6/h16-21,23,27H,1,10-14H2,2-9H3,(H,26,28)/t16-,17-,18+,19+,20-,21-,23+,25-/m1/s1
InChIKeyWSTYCZLPQWYIIU-JTLAVPBISA-N
XLogP2.41
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 44595196) is (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2CCC(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is WSTYCZLPQWYIIU-JTLAVPBISA-N. The full InChI is InChI=1S/C25H45NO8/c1-15-13-25(32-9,34-17(3)16(15)2)21(27)22(28)26-23(31-8)19-10-11-24(4,5)20(33-19)12-18(30-7)14-29-6/h16-21,23,27H,1,10-14H2,2-9H3,(H,26,28)/t16-,17-,18+,19+,20-,21-,23+,25-/m1/s1.
What are the key properties of (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
(2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 487.63 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(S)-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 44595196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).