[(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

C20H32O7 — CID 24882462

IUPAC[(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC[C@@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@@](O)(C(C)(C)O)C[C@H]2[C@]1(C)O
InChIInChI=1S/C20H32O7/c1-11-19(6,27-11)15(22)26-14-7-8-17(4)10-13(21)20(25,16(2,3)23)9-12(17)18(14,5)24/h11-12,14,23-25H,7-10H2,1-6H3/t11-,12+,14+,17+,18-,19-,20+/m0/s1
InChIKeyOQHDAIMQEQIUIF-XWDRLCGXSA-N
MW384.47 g/mol
LogP1.11
Rot. Bonds3

About [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

[(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 24882462) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID24882462
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Name[(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC[C@@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@@](O)(C(C)(C)O)C[C@H]2[C@]1(C)O
InChIInChI=1S/C20H32O7/c1-11-19(6,27-11)15(22)26-14-7-8-17(4)10-13(21)20(25,16(2,3)23)9-12(17)18(14,5)24/h11-12,14,23-25H,7-10H2,1-6H3/t11-,12+,14+,17+,18-,19-,20+/m0/s1
InChIKeyOQHDAIMQEQIUIF-XWDRLCGXSA-N
XLogP1.11
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Desacetyl (7)khivorinic acid, methyl ester
CID 6708587
Dihydrogedunic acid, methyl ester
CID 6708591
Deacetoxy(7)-7-oxokhivorinic acid
CID 6708640
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-3-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164609570
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-3,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164612305
[(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164617243
[(1S,2R,3R,4S,5R,6S,7S,9R,12R)-3,4,5,7-tetraacetyloxy-12-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 164619545
[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7,12-tetraacetyloxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 11203290
Shinjulactone K
CID 460541
Macranthin A
CID 122186907
CID 101774202
CID 101774202
[(1S,2R,4S,5R,6S,7S,9R,12R)-4,5,7-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
CID 44429339

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (CID 24882462) is [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@@](O)(C(C)(C)O)C[C@H]2[C@]1(C)O.
What is the InChIKey of [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is OQHDAIMQEQIUIF-XWDRLCGXSA-N. The full InChI is InChI=1S/C20H32O7/c1-11-19(6,27-11)15(22)26-14-7-8-17(4)10-13(21)20(25,16(2,3)23)9-12(17)18(14,5)24/h11-12,14,23-25H,7-10H2,1-6H3/t11-,12+,14+,17+,18-,19-,20+/m0/s1.
What are the key properties of [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
[(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 384.47 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aR,7S,8aR)-1,7-dihydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 24882462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).