[(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate

C19H30O7 — CID 102208498

IUPAC[(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)O[C@H]1C[C@]2(C)[C@@H](OC(C)(C)C)CCCC(=O)[C@@H]2[C@H](OC(=O)C([2H])([2H])[2H])O1
InChIInChI=1S/C19H30O7/c1-11(20)23-15-10-19(6)14(26-18(3,4)5)9-7-8-13(22)16(19)17(25-15)24-12(2)21/h14-17H,7-10H2,1-6H3/t14-,15+,16+,17+,19+/m0/s1/i1D3,2D3
InChIKeyNAPCNYHQFSWEQN-GSYJQAIFSA-N
MW376.48 g/mol
LogP2.74
Rot. Bonds5

About [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate

[(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate (PubChem CID 102208498) has the molecular formula C19H30O7 and a molecular weight of 376.48 g/mol. Its IUPAC name is [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate.

Molecular Properties

Compound Name[(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate
PubChem CID102208498
Molecular FormulaC19H30O7
Molecular Weight376.48 g/mol
Exact Mass376.24
IUPAC Name[(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)O[C@H]1C[C@]2(C)[C@@H](OC(C)(C)C)CCCC(=O)[C@@H]2[C@H](OC(=O)C([2H])([2H])[2H])O1
InChIInChI=1S/C19H30O7/c1-11(20)23-15-10-19(6)14(26-18(3,4)5)9-7-8-13(22)16(19)17(25-15)24-12(2)21/h14-17H,7-10H2,1-6H3/t14-,15+,16+,17+,19+/m0/s1/i1D3,2D3
InChIKeyNAPCNYHQFSWEQN-GSYJQAIFSA-N
XLogP2.74
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate with MolForge

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Related Compounds

[(1S,3S,4aS,5S,9aS)-1-acetyloxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
CID 10893978
[(1S,3S,4aS,5S)-1-acetyloxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
CID 102016176
(2s,4As,13as)-2,3,3-trimethoxyoctahydro-2h-pyrano[2,3-c]oxacycloundecine-5,11(3h,6h)-dione
CID 129758403
[(1S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-ylium-1-yl] acetate
CID 134841255
[(4R)-4,5,5-trimethyl-6-(2-oxobutyl)oxan-2-yl] acetate
CID 58797949
[(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate
CID 153284955
[(1S,3S,4aS,9aS)-1-acetyloxy-4a,7,7-trimethyl-9-oxospiro[1,3,4,6,8,9a-hexahydrocyclohepta[c]pyran-5,2'-1,3-dioxolane]-3-yl] acetate
CID 11165021
[(1S,3S,4aS,5S,9aS)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate
CID 11191524
[(1S,3S,4aS,5S,9aS)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
CID 11284736
[(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate
CID 11785612
[(1S,3S,4aR,9aS)-1,3-diacetyloxy-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-4a-yl]methyl 3-chloro-2,2-dimethylpropanoate
CID 44130169
[(1S,3S,4aR,9aS)-1,3-diacetyloxy-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-4a-yl]methyl 2-methylpentanoate
CID 44130260

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate?
The IUPAC name of [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate (CID 102208498) is [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate.
What is the SMILES notation for [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate?
The canonical SMILES for [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate is [2H]C([2H])([2H])C(=O)O[C@H]1C[C@]2(C)[C@@H](OC(C)(C)C)CCCC(=O)[C@@H]2[C@H](OC(=O)C([2H])([2H])[2H])O1.
What is the InChIKey of [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate?
The InChIKey is NAPCNYHQFSWEQN-GSYJQAIFSA-N. The full InChI is InChI=1S/C19H30O7/c1-11(20)23-15-10-19(6)14(26-18(3,4)5)9-7-8-13(22)16(19)17(25-15)24-12(2)21/h14-17H,7-10H2,1-6H3/t14-,15+,16+,17+,19+/m0/s1/i1D3,2D3.
What are the key properties of [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate?
[(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate has a molecular weight of 376.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1-(2,2,2-trideuterioacetyl)oxy-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] 2,2,2-trideuterioacetate is sourced from PubChem (CID 102208498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).