dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate

C23H18O7 — CID 101483872

IUPACdimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1O)O[C@@]1(O)c3ccccc3C[C@]21C(=O)OC
InChIInChI=1S/C23H18O7/c1-28-20(25)16-17-19(14-9-5-4-8-13(14)18(16)24)30-23(27)15-10-6-3-7-12(15)11-22(17,23)21(26)29-2/h3-10,24,27H,11H2,1-2H3/t22-,23+/m1/s1
InChIKeyKAEWIMUXDIMJGE-PKTZIBPZSA-N
MW406.39 g/mol
LogP2.54
Rot. Bonds2

About dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate

dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate (PubChem CID 101483872) has the molecular formula C23H18O7 and a molecular weight of 406.39 g/mol. Its IUPAC name is dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate
PubChem CID101483872
Molecular FormulaC23H18O7
Molecular Weight406.39 g/mol
Exact Mass406.11
IUPAC Namedimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1O)O[C@@]1(O)c3ccccc3C[C@]21C(=O)OC
InChIInChI=1S/C23H18O7/c1-28-20(25)16-17-19(14-9-5-4-8-13(14)18(16)24)30-23(27)15-10-6-3-7-12(15)11-22(17,23)21(26)29-2/h3-10,24,27H,11H2,1-2H3/t22-,23+/m1/s1
InChIKeyKAEWIMUXDIMJGE-PKTZIBPZSA-N
XLogP2.54
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate?
The IUPAC name of dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate (CID 101483872) is dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate.
What is the SMILES notation for dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate?
The canonical SMILES for dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate is COC(=O)c1c2c(c3ccccc3c1O)O[C@@]1(O)c3ccccc3C[C@]21C(=O)OC.
What is the InChIKey of dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate?
The InChIKey is KAEWIMUXDIMJGE-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H18O7/c1-28-20(25)16-17-19(14-9-5-4-8-13(14)18(16)24)30-23(27)15-10-6-3-7-12(15)11-22(17,23)21(26)29-2/h3-10,24,27H,11H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate?
dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate has a molecular weight of 406.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate is sourced from PubChem (CID 101483872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).