N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide

C20H23NO7 — CID 156905697

IUPACN-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide
SMILESCC(=O)N[C@@]1([C@@H](CC(C)C)[C@@H]2Cc3cccc(O)c3C(=O)O2)OC(=O)C=C1O
InChIInChI=1S/C20H23NO7/c1-10(2)7-13(20(21-11(3)22)16(24)9-17(25)28-20)15-8-12-5-4-6-14(23)18(12)19(26)27-15/h4-6,9-10,13,15,23-24H,7-8H2,1-3H3,(H,21,22)/t13-,15-,20-/m0/s1
InChIKeyJTNSSODPRRQPKT-KPHUOKFYSA-N
MW389.40 g/mol
LogP1.97
Rot. Bonds5

About N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide

N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide (PubChem CID 156905697) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide
PubChem CID156905697
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC NameN-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide
SMILESCC(=O)N[C@@]1([C@@H](CC(C)C)[C@@H]2Cc3cccc(O)c3C(=O)O2)OC(=O)C=C1O
InChIInChI=1S/C20H23NO7/c1-10(2)7-13(20(21-11(3)22)16(24)9-17(25)28-20)15-8-12-5-4-6-14(23)18(12)19(26)27-15/h4-6,9-10,13,15,23-24H,7-8H2,1-3H3,(H,21,22)/t13-,15-,20-/m0/s1
InChIKeyJTNSSODPRRQPKT-KPHUOKFYSA-N
XLogP1.97
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide (CID 156905697) is N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide is CC(=O)N[C@@]1([C@@H](CC(C)C)[C@@H]2Cc3cccc(O)c3C(=O)O2)OC(=O)C=C1O.
What is the InChIKey of N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide?
The InChIKey is JTNSSODPRRQPKT-KPHUOKFYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-10(2)7-13(20(21-11(3)22)16(24)9-17(25)28-20)15-8-12-5-4-6-14(23)18(12)19(26)27-15/h4-6,9-10,13,15,23-24H,7-8H2,1-3H3,(H,21,22)/t13-,15-,20-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide?
N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide has a molecular weight of 389.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-2-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-5-oxofuran-2-yl]acetamide is sourced from PubChem (CID 156905697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).