(3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol

C7H12Br2O3 — CID 59169163

IUPAC(3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol
SMILESCC[C@@H](O)[C@@H](O)[C@@H](O)C=C(Br)Br
InChIInChI=1S/C7H12Br2O3/c1-2-4(10)7(12)5(11)3-6(8)9/h3-5,7,10-12H,2H2,1H3/t4-,5+,7-/m1/s1
InChIKeyVMGOOBWVLSVTLQ-JCGDXUMPSA-N
MW303.98 g/mol
LogP1.11
Rot. Bonds4

About (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol

(3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol (PubChem CID 59169163) has the molecular formula C7H12Br2O3 and a molecular weight of 303.98 g/mol. Its IUPAC name is (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol
PubChem CID59169163
Molecular FormulaC7H12Br2O3
Molecular Weight303.98 g/mol
Exact Mass301.92
IUPAC Name(3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol
SMILESCC[C@@H](O)[C@@H](O)[C@@H](O)C=C(Br)Br
InChIInChI=1S/C7H12Br2O3/c1-2-4(10)7(12)5(11)3-6(8)9/h3-5,7,10-12H,2H2,1H3/t4-,5+,7-/m1/s1
InChIKeyVMGOOBWVLSVTLQ-JCGDXUMPSA-N
XLogP1.11
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.98
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,4R)-hexane-2,3,4-triol
CID 91758700
5,6,6-trimethylheptane-3,4-diol
CID 139972408
5-methylheptane-3,4-diol
CID 21486220
heptane-1,2,3,4,5-pentol
CID 21365644
(2R,3R,4S,5S)-heptane-1,2,3,4,5-pentol
CID 118101621
(2S,3R,4S,5R)-heptane-2,3,4,5-tetrol
CID 118099468
molecular iodine;propane-1,1-diol
CID 141479363
(Z,3S,4S)-hept-5-ene-3,4-diol
CID 134854667
8-methylnonane-3,4,5,6-tetrol
CID 88909679
(3R,4S,6R,7R)-4,6-dimethylnonane-3,5,7-triol
CID 10488429
1,1-dibromo-3-ethylhept-1-ene
CID 86711721
methane;propane-1,1-diol
CID 157390682

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol?
The IUPAC name of (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol (CID 59169163) is (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol.
What is the SMILES notation for (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol?
The canonical SMILES for (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol is CC[C@@H](O)[C@@H](O)[C@@H](O)C=C(Br)Br.
What is the InChIKey of (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol?
The InChIKey is VMGOOBWVLSVTLQ-JCGDXUMPSA-N. The full InChI is InChI=1S/C7H12Br2O3/c1-2-4(10)7(12)5(11)3-6(8)9/h3-5,7,10-12H,2H2,1H3/t4-,5+,7-/m1/s1.
What are the key properties of (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol?
(3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol has a molecular weight of 303.98 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,1-dibromohept-1-ene-3,4,5-triol is sourced from PubChem (CID 59169163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).