[(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate

C14H20Br2O6 — CID 101237346

IUPAC[(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(O)C[C@H](Br)[C@@H](Br)C[C@]2(O)C[C@H]1OC(C)=O
InChIInChI=1S/C14H20Br2O6/c1-7(17)21-11-5-13(19)3-9(15)10(16)4-14(13,20)6-12(11)22-8(2)18/h9-12,19-20H,3-6H2,1-2H3/t9-,10-,11-,12+,13-,14-/m0/s1
InChIKeyLAQXVMAOHBCMID-GAURVVSWSA-N
MW444.12 g/mol
LogP1.43
Rot. Bonds2

About [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate

[(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate (PubChem CID 101237346) has the molecular formula C14H20Br2O6 and a molecular weight of 444.12 g/mol. Its IUPAC name is [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
PubChem CID101237346
Molecular FormulaC14H20Br2O6
Molecular Weight444.12 g/mol
Exact Mass441.96
IUPAC Name[(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(O)C[C@H](Br)[C@@H](Br)C[C@]2(O)C[C@H]1OC(C)=O
InChIInChI=1S/C14H20Br2O6/c1-7(17)21-11-5-13(19)3-9(15)10(16)4-14(13,20)6-12(11)22-8(2)18/h9-12,19-20H,3-6H2,1-2H3/t9-,10-,11-,12+,13-,14-/m0/s1
InChIKeyLAQXVMAOHBCMID-GAURVVSWSA-N
XLogP1.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.12
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate with MolForge

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Related Compounds

(2-amino-4,4-dimethylcyclopentyl) acetate
CID 174313858
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate
CID 101237354
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
methyl (1R,3R,4S)-3-acetyloxy-4-bromocyclohexane-1-carboxylate
CID 101131037
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468
[(1R,2R,3R)-2,3-diaminocyclopentyl] acetate
CID 167445479
(2-methoxycyclobutyl) acetate
CID 68941344

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate (CID 101237346) is [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1C[C@@]2(O)C[C@H](Br)[C@@H](Br)C[C@]2(O)C[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
The InChIKey is LAQXVMAOHBCMID-GAURVVSWSA-N. The full InChI is InChI=1S/C14H20Br2O6/c1-7(17)21-11-5-13(19)3-9(15)10(16)4-14(13,20)6-12(11)22-8(2)18/h9-12,19-20H,3-6H2,1-2H3/t9-,10-,11-,12+,13-,14-/m0/s1.
What are the key properties of [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate?
[(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate has a molecular weight of 444.12 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 101237346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).