N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide

C24H35NO8 — CID 143918716

IUPACN-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide
SMILESCC(=O)N[C@@H](O)[C@@H]1CCC(C)(C)C(C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1
InChIInChI=1S/C24H35NO8/c1-11-14-8-19(33-23(31)21(14)17(29)9-15(11)27)12(2)16(28)10-20-24(4,5)7-6-18(32-20)22(30)25-13(3)26/h9,12,16,18-20,22,27-30H,6-8,10H2,1-5H3,(H,25,26)/t12-,16+,18+,19-,20?,22+/m1/s1
InChIKeyPHJHPDDQRGISAT-YFZMQUKCSA-N
MW465.54 g/mol
LogP1.90
Rot. Bonds6

About N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide

N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide (PubChem CID 143918716) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide.

Molecular Properties

Compound NameN-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide
PubChem CID143918716
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC NameN-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide
SMILESCC(=O)N[C@@H](O)[C@@H]1CCC(C)(C)C(C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1
InChIInChI=1S/C24H35NO8/c1-11-14-8-19(33-23(31)21(14)17(29)9-15(11)27)12(2)16(28)10-20-24(4,5)7-6-18(32-20)22(30)25-13(3)26/h9,12,16,18-20,22,27-30H,6-8,10H2,1-5H3,(H,25,26)/t12-,16+,18+,19-,20?,22+/m1/s1
InChIKeyPHJHPDDQRGISAT-YFZMQUKCSA-N
XLogP1.90
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide?
The IUPAC name of N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide (CID 143918716) is N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide.
What is the SMILES notation for N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide?
The canonical SMILES for N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide is CC(=O)N[C@@H](O)[C@@H]1CCC(C)(C)C(C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1.
What is the InChIKey of N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide?
The InChIKey is PHJHPDDQRGISAT-YFZMQUKCSA-N. The full InChI is InChI=1S/C24H35NO8/c1-11-14-8-19(33-23(31)21(14)17(29)9-15(11)27)12(2)16(28)10-20-24(4,5)7-6-18(32-20)22(30)25-13(3)26/h9,12,16,18-20,22,27-30H,6-8,10H2,1-5H3,(H,25,26)/t12-,16+,18+,19-,20?,22+/m1/s1.
What are the key properties of N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide?
N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 1.90, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(2S)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-hydroxymethyl]acetamide is sourced from PubChem (CID 143918716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).