[(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

C17H27O5+ — CID 134841255

IUPAC[(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
SMILESCC(=O)O[C@@H]1O[CH+]C[C@]2(C)[C@@H](OC(C)(C)C)CCCC(=O)[C@H]12
InChIInChI=1S/C17H27O5/c1-11(18)21-15-14-12(19)7-6-8-13(22-16(2,3)4)17(14,5)9-10-20-15/h10,13-15H,6-9H2,1-5H3/q+1/t13-,14+,15-,17+/m0/s1
InChIKeyVQKAYYSQIFSCLQ-QSJFSLAZSA-N
MW311.40 g/mol
LogP3.02
Rot. Bonds2

About [(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

[(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 (PubChem CID 134841255) has the molecular formula C17H27O5+ and a molecular weight of 311.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134841255
Molecular FormulaC17H27O5+
Molecular Weight311.40 g/mol
Exact Mass311.19
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1O[CH+]C[C@]2(C)[C@@H](OC(C)(C)C)CCCC(=O)[C@H]12
InChIInChI=1S/C17H27O5/c1-11(18)21-15-14-12(19)7-6-8-13(22-16(2,3)4)17(14,5)9-10-20-15/h10,13-15H,6-9H2,1-5H3/q+1/t13-,14+,15-,17+/m0/s1
InChIKeyVQKAYYSQIFSCLQ-QSJFSLAZSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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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
[(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
2-[(1S,3S,4aR,9aS)-1,3-diacetyloxy-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-4a-yl]ethyl acetate
CID 44130341

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1O[CH+]C[C@]2(C)[C@@H](OC(C)(C)C)CCCC(=O)[C@H]12.
What is the InChIKey of [(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?
The InChIKey is VQKAYYSQIFSCLQ-QSJFSLAZSA-N. The full InChI is InChI=1S/C17H27O5/c1-11(18)21-15-14-12(19)7-6-8-13(22-16(2,3)4)17(14,5)9-10-20-15/h10,13-15H,6-9H2,1-5H3/q+1/t13-,14+,15-,17+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 311.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134841255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).