[(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

C24H36O8 — CID 38357981

IUPAC[(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
SMILESCC(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O
InChIInChI=1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3/t14-,19+,20+,22+,23+,24-/m0/s1
InChIKeyLUNCZNVVYHFMOQ-RBQPQTDSSA-N
MW452.54 g/mol
LogP3.04
Rot. Bonds5

About [(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

[(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 (PubChem CID 38357981) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID38357981
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name[(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
SMILESCC(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O
InChIInChI=1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3/t14-,19+,20+,22+,23+,24-/m0/s1
InChIKeyLUNCZNVVYHFMOQ-RBQPQTDSSA-N
XLogP3.04
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(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
[(1R,2S,4aR,7S,8aR)-1-acetyloxy-7-hydroxy-1,4a-dimethyl-6-oxo-7-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 163078350
(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
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
[(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
[3a-(1-acetyloxy-2-chloro-2-oxoethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 123272725
[(1R,4R)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate
CID 162873975
[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 163103472
3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one
CID 14632997
[(3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS)-3a-(2-aminoacetyl)-5a,5b,8,8,11a,11b-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 159630498

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is LUNCZNVVYHFMOQ-RBQPQTDSSA-N. The full InChI is InChI=1S/C24H36O8/c1-13(2)17-11-19-22(6,12-18(17)27)10-9-20(24(19,8)32-16(5)26)31-21(28)23(7,29)14(3)30-15(4)25/h14,19-20,29H,9-12H2,1-8H3/t14-,19+,20+,22+,23+,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 452.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 38357981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).