[(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate

C18H28O8 — CID 12966562

IUPAC[(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H28O8/c1-10(19)22-9-13-6-7-14(23-11(2)20)8-15(24-12(3)21)17-16(13)25-18(4,5)26-17/h13-17H,6-9H2,1-5H3/t13-,14+,15-,16+,17-/m1/s1
InChIKeyYUNWDTYFCZSZNW-BPKGMFCQSA-N
MW372.41 g/mol
LogP1.73
Rot. Bonds4

About [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate

[(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate (PubChem CID 12966562) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate
PubChem CID12966562
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name[(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H28O8/c1-10(19)22-9-13-6-7-14(23-11(2)20)8-15(24-12(3)21)17-16(13)25-18(4,5)26-17/h13-17H,6-9H2,1-5H3/t13-,14+,15-,16+,17-/m1/s1
InChIKeyYUNWDTYFCZSZNW-BPKGMFCQSA-N
XLogP1.73
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
CID 11732809
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
CID 11761308
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
CID 91063704
(4s,3Rs,7rs)-3-acetoxy-7,8-isopropylidenedioxy-4,8-dimethylnonane
CID 129812514
2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
CID 134835974
(1s*,2r*,3s*,4s*)-2,3,4-Triacetoxycyclooctan-1-ylmethyl acetate
CID 139060292
(3aS*,4R*,8S*,9S*,9aS*)-8,9-diacetoxy-2,2-dimethylcyclooctano[d][1,3]dioxan-4-ylmethyl acetate
CID 139060293
1,2,3,4,5,7,8-Hepta-O-acetyl-beta-d-altro-l-glycero-3-octulofuranose
CID 540981
[(3aS,6S,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 59550402
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate
CID 68804807
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-pentyloxan-2-yl]methyl acetate
CID 69293570
[(3aS,6R,7aR)-7-acetyloxy-2-oxo-6-propan-2-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 70824021

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate (CID 12966562) is [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate?
The InChIKey is YUNWDTYFCZSZNW-BPKGMFCQSA-N. The full InChI is InChI=1S/C18H28O8/c1-10(19)22-9-13-6-7-14(23-11(2)20)8-15(24-12(3)21)17-16(13)25-18(4,5)26-17/h13-17H,6-9H2,1-5H3/t13-,14+,15-,16+,17-/m1/s1.
What are the key properties of [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate?
[(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate has a molecular weight of 372.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,9R,9aS)-4,6-diacetyloxy-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-9-yl]methyl acetate is sourced from PubChem (CID 12966562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).