(6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione

C18H25BrO11 — CID 54315218

IUPAC(6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione
SMILESCC(=O)[C@@](O)(C(=O)C(O)C(C)O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)C(=O)CCCBr
InChIInChI=1S/C18H25BrO11/c1-8(20)13(25)15(27)17(29,10(3)22)18(30,11(4)23)16(28,9(2)21)14(26)12(24)6-5-7-19/h8,13,20,25,28-30H,5-7H2,1-4H3/t8?,13?,16-,17+,18+/m0/s1
InChIKeySNRMESVYYHEEEL-UUJHPOAZSA-N
MW497.29 g/mol
LogP-2.43
Rot. Bonds13

About (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione

(6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione (PubChem CID 54315218) has the molecular formula C18H25BrO11 and a molecular weight of 497.29 g/mol. Its IUPAC name is (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione.

Molecular Properties

Compound Name(6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione
PubChem CID54315218
Molecular FormulaC18H25BrO11
Molecular Weight497.29 g/mol
Exact Mass496.06
IUPAC Name(6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione
SMILESCC(=O)[C@@](O)(C(=O)C(O)C(C)O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)C(=O)CCCBr
InChIInChI=1S/C18H25BrO11/c1-8(20)13(25)15(27)17(29,10(3)22)18(30,11(4)23)16(28,9(2)21)14(26)12(24)6-5-7-19/h8,13,20,25,28-30H,5-7H2,1-4H3/t8?,13?,16-,17+,18+/m0/s1
InChIKeySNRMESVYYHEEEL-UUJHPOAZSA-N
XLogP-2.43
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.29
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 12643721
(2R,3R,4S)-2,3,4-triacetyl-8-bromo-2,3,4,6,7-pentahydroxy-5-oxooctanal
CID 57119703
(4S,5S,6S)-4,5-diacetyl-4,5,6-trihydroxy-6-[(1R)-1-hydroxyethyl]octane-2,3,7-trione
CID 86631770
[(3R,4S,5S)-4,5-diacetyl-3-formyl-4,5,7,8-tetrahydroxy-2,6-dioxononan-3-yl] 2,2,2-trichloroethanimidate
CID 123930665
(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione
CID 175173616
6-bromo-2-(1-hydroxyethyl)hexanoic acid
CID 87368284
1-bromo-7-methyloctan-4-one
CID 106798810
4-bromo-N,N-ditert-butylbutanamide
CID 134202190
5,6-dihydroxyheptane-2,4-dione
CID 156702092
(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide
CID 175902701
(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide
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Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione?
The IUPAC name of (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione (CID 54315218) is (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione.
What is the SMILES notation for (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione?
The canonical SMILES for (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione is CC(=O)[C@@](O)(C(=O)C(O)C(C)O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)C(=O)CCCBr.
What is the InChIKey of (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione?
The InChIKey is SNRMESVYYHEEEL-UUJHPOAZSA-N. The full InChI is InChI=1S/C18H25BrO11/c1-8(20)13(25)15(27)17(29,10(3)22)18(30,11(4)23)16(28,9(2)21)14(26)12(24)6-5-7-19/h8,13,20,25,28-30H,5-7H2,1-4H3/t8?,13?,16-,17+,18+/m0/s1.
What are the key properties of (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione?
(6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione has a molecular weight of 497.29 g/mol, XLogP of -2.43, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8R)-6,7,8-triacetyl-1-bromo-6,7,8,10,11-pentahydroxydodecane-4,5,9-trione is sourced from PubChem (CID 54315218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).