[(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

C19H28O8 — CID 11165021

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@H](C(=O)CC(C)(C)CC23OCCO3)[C@H](OC(C)=O)O1
InChIInChI=1S/C19H28O8/c1-11(20)25-14-9-18(5)15(16(27-14)26-12(2)21)13(22)8-17(3,4)10-19(18)23-6-7-24-19/h14-16H,6-10H2,1-5H3/t14-,15-,16-,18+/m1/s1
InChIKeyLUILFMYUMWDZII-KONPQCLYSA-N
MW384.43 g/mol
LogP1.94
Rot. Bonds2

About [(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

[(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 (PubChem CID 11165021) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11165021
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@H](C(=O)CC(C)(C)CC23OCCO3)[C@H](OC(C)=O)O1
InChIInChI=1S/C19H28O8/c1-11(20)25-14-9-18(5)15(16(27-14)26-12(2)21)13(22)8-17(3,4)10-19(18)23-6-7-24-19/h14-16H,6-10H2,1-5H3/t14-,15-,16-,18+/m1/s1
InChIKeyLUILFMYUMWDZII-KONPQCLYSA-N
XLogP1.94
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(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 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
[(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
methyl (1R,3S,3aR,4S,6R,8aR)-1,3-dimethoxy-5-oxo-6-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,4,6,7,8,8a-octahydrocyclohepta[c]furan-4-carboxylate
CID 138965543
Ethyl 1-((1r,4r,5s)-7,8-dioxaspiro[bicyclo[3.2.1]-octan-2,2'-[1,3]dioxolan]-4-yl)-2-oxocyclododecanecarboxylate
CID 154926515
[(3S,4R,5S)-4,5,6-triacetyloxy-2-(3-methyl-2-oxobutyl)oxan-3-yl] acetate
CID 57954481
[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate
CID 59185377
[(1R,2R,3R,4R,5S)-2,3-diacetyloxy-4-(2-oxopropyl)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
CID 158389425
[(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
[(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 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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@@]2(C)[C@H](C(=O)CC(C)(C)CC23OCCO3)[C@H](OC(C)=O)O1.
What is the InChIKey of [(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?
The InChIKey is LUILFMYUMWDZII-KONPQCLYSA-N. The full InChI is InChI=1S/C19H28O8/c1-11(20)25-14-9-18(5)15(16(27-14)26-12(2)21)13(22)8-17(3,4)10-19(18)23-6-7-24-19/h14-16H,6-10H2,1-5H3/t14-,15-,16-,18+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 384.43 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11165021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).