[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

C20H30O5 — CID 162979595

IUPAC[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESCC(C)=C1C[C@@H]2[C@](C)(CC[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@]2(C)O)CC1=O
InChIInChI=1S/C20H30O5/c1-11(2)13-9-15-18(4,10-14(13)21)8-7-16(19(15,5)23)24-17(22)20(6)12(3)25-20/h12,15-16,23H,7-10H2,1-6H3/t12-,15+,16-,18+,19-,20-/m0/s1
InChIKeyCOBSHSDADSYWJI-LHLWPPBNSA-N
MW350.46 g/mol
LogP2.94
Rot. Bonds2

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

[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 162979595) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID162979595
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESCC(C)=C1C[C@@H]2[C@](C)(CC[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@]2(C)O)CC1=O
InChIInChI=1S/C20H30O5/c1-11(2)13-9-15-18(4,10-14(13)21)8-7-16(19(15,5)23)24-17(22)20(6)12(3)25-20/h12,15-16,23H,7-10H2,1-6H3/t12-,15+,16-,18+,19-,20-/m0/s1
InChIKeyCOBSHSDADSYWJI-LHLWPPBNSA-N
XLogP2.94
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162876299
(1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate
CID 163048713
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 45359858
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2R,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 38357981
(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621
[(1S,2S,4aR,7R,8aS)-1-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2S)-3,3-dimethyloxirane-2-carboxylate
CID 162996528
3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one
CID 14632997
[(1S,2S,4S,5R,8R,9S,10R,13R,15R)-2-acetyloxy-10,15-dihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162953447
[(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162943628
[(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 23843950

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate (CID 162979595) is [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is CC(C)=C1C[C@@H]2[C@](C)(CC[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@]2(C)O)CC1=O.
What is the InChIKey of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is COBSHSDADSYWJI-LHLWPPBNSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(2)13-9-15-18(4,10-14(13)21)8-7-16(19(15,5)23)24-17(22)20(6)12(3)25-20/h12,15-16,23H,7-10H2,1-6H3/t12-,15+,16-,18+,19-,20-/m0/s1.
What are the key properties of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate?
[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 162979595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).