methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate

C24H33NO9 — CID 15519471

IUPACmethyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](O)[C@H](CO)CO1)[C@]2(O)CO)c1ccccc1
InChIInChI=1S/C24H33NO9/c1-32-22(30)20(14-5-3-2-4-6-14)25-21(29)15-7-8-17-19(9-15)34-24(23(17,31)13-27)10-18(28)16(11-26)12-33-24/h2-6,15-20,26-28,31H,7-13H2,1H3,(H,25,29)/t15-,16+,17-,18-,19+,20-,23-,24-/m0/s1
InChIKeyNNYGHGAJNGHQBG-FBYYVDTBSA-N
MW479.53 g/mol
LogP-0.36
Rot. Bonds6

About methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate

methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate (PubChem CID 15519471) has the molecular formula C24H33NO9 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate
PubChem CID15519471
Molecular FormulaC24H33NO9
Molecular Weight479.53 g/mol
Exact Mass479.22
IUPAC Namemethyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](O)[C@H](CO)CO1)[C@]2(O)CO)c1ccccc1
InChIInChI=1S/C24H33NO9/c1-32-22(30)20(14-5-3-2-4-6-14)25-21(29)15-7-8-17-19(9-15)34-24(23(17,31)13-27)10-18(28)16(11-26)12-33-24/h2-6,15-20,26-28,31H,7-13H2,1H3,(H,25,29)/t15-,16+,17-,18-,19+,20-,23-,24-/m0/s1
InChIKeyNNYGHGAJNGHQBG-FBYYVDTBSA-N
XLogP-0.36
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate (CID 15519471) is methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)[C@H]1CC[C@H]2[C@@H](C1)O[C@@]1(C[C@H](O)[C@H](CO)CO1)[C@]2(O)CO)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate?
The InChIKey is NNYGHGAJNGHQBG-FBYYVDTBSA-N. The full InChI is InChI=1S/C24H33NO9/c1-32-22(30)20(14-5-3-2-4-6-14)25-21(29)15-7-8-17-19(9-15)34-24(23(17,31)13-27)10-18(28)16(11-26)12-33-24/h2-6,15-20,26-28,31H,7-13H2,1H3,(H,25,29)/t15-,16+,17-,18-,19+,20-,23-,24-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate has a molecular weight of 479.53 g/mol, XLogP of -0.36, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 15519471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).