(1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol

C10H17BrO5 — CID 102380538

IUPAC(1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol
SMILESCOCO[C@H]1C[C@H](O)C(Br)=C[C@H]1OCOC
InChIInChI=1S/C10H17BrO5/c1-13-5-15-9-3-7(11)8(12)4-10(9)16-6-14-2/h3,8-10,12H,4-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyFZAYQZGZIQQYKG-AEJSXWLSSA-N
MW297.15 g/mol
LogP1.01
Rot. Bonds6

About (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol

(1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol (PubChem CID 102380538) has the molecular formula C10H17BrO5 and a molecular weight of 297.15 g/mol. Its IUPAC name is (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol
PubChem CID102380538
Molecular FormulaC10H17BrO5
Molecular Weight297.15 g/mol
Exact Mass296.03
IUPAC Name(1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol
SMILESCOCO[C@H]1C[C@H](O)C(Br)=C[C@H]1OCOC
InChIInChI=1S/C10H17BrO5/c1-13-5-15-9-3-7(11)8(12)4-10(9)16-6-14-2/h3,8-10,12H,4-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyFZAYQZGZIQQYKG-AEJSXWLSSA-N
XLogP1.01
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol?
The IUPAC name of (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol (CID 102380538) is (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol?
The canonical SMILES for (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol is COCO[C@H]1C[C@H](O)C(Br)=C[C@H]1OCOC.
What is the InChIKey of (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol?
The InChIKey is FZAYQZGZIQQYKG-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H17BrO5/c1-13-5-15-9-3-7(11)8(12)4-10(9)16-6-14-2/h3,8-10,12H,4-6H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol?
(1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol has a molecular weight of 297.15 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-ol is sourced from PubChem (CID 102380538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).