3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione

C20H25NO6 — CID 10643188

IUPAC3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
SMILESCC1C=CC2CCCCC2C1C(=O)C1(O)C(=O)N2CCC3C(=O)OC1C32O
InChIInChI=1S/C20H25NO6/c1-10-6-7-11-4-2-3-5-12(11)14(10)15(22)19(25)17-20(26)13(16(23)27-17)8-9-21(20)18(19)24/h6-7,10-14,17,25-26H,2-5,8-9H2,1H3
InChIKeyKLMKJHCIYAUNNL-UHFFFAOYSA-N
MW375.42 g/mol
LogP0.39
Rot. Bonds2

About 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione

3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione (PubChem CID 10643188) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione.

Molecular Properties

Compound Name3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
PubChem CID10643188
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione
SMILESCC1C=CC2CCCCC2C1C(=O)C1(O)C(=O)N2CCC3C(=O)OC1C32O
InChIInChI=1S/C20H25NO6/c1-10-6-7-11-4-2-3-5-12(11)14(10)15(22)19(25)17-20(26)13(16(23)27-17)8-9-21(20)18(19)24/h6-7,10-14,17,25-26H,2-5,8-9H2,1H3
InChIKeyKLMKJHCIYAUNNL-UHFFFAOYSA-N
XLogP0.39
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione?
The IUPAC name of 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione (CID 10643188) is 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione.
What is the SMILES notation for 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione?
The canonical SMILES for 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione is CC1C=CC2CCCCC2C1C(=O)C1(O)C(=O)N2CCC3C(=O)OC1C32O.
What is the InChIKey of 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione?
The InChIKey is KLMKJHCIYAUNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-10-6-7-11-4-2-3-5-12(11)14(10)15(22)19(25)17-20(26)13(16(23)27-17)8-9-21(20)18(19)24/h6-7,10-14,17,25-26H,2-5,8-9H2,1H3.
What are the key properties of 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione?
3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione has a molecular weight of 375.42 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dihydroxy-3-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-oxa-1-azatricyclo[5.2.1.04,10]decane-2,6-dione is sourced from PubChem (CID 10643188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).