(E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol

C14H25BrO3 — CID 89163078

IUPAC(E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol
SMILESC[C@@H]1[C@@H](/C=C/[C@@H](O)CCC[C@@H](C)O)[C@H](O)C[C@H]1Br
InChIInChI=1S/C14H25BrO3/c1-9(16)4-3-5-11(17)6-7-12-10(2)13(15)8-14(12)18/h6-7,9-14,16-18H,3-5,8H2,1-2H3/b7-6+/t9-,10-,11+,12-,13-,14-/m1/s1
InChIKeyLMSZRLRKBZXTRL-PMMXORBQSA-N
MW321.26 g/mol
LogP2.23
Rot. Bonds6

About (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol

(E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol (PubChem CID 89163078) has the molecular formula C14H25BrO3 and a molecular weight of 321.26 g/mol. Its IUPAC name is (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol.

Molecular Properties

Compound Name(E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol
PubChem CID89163078
Molecular FormulaC14H25BrO3
Molecular Weight321.26 g/mol
Exact Mass320.10
IUPAC Name(E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol
SMILESC[C@@H]1[C@@H](/C=C/[C@@H](O)CCC[C@@H](C)O)[C@H](O)C[C@H]1Br
InChIInChI=1S/C14H25BrO3/c1-9(16)4-3-5-11(17)6-7-12-10(2)13(15)8-14(12)18/h6-7,9-14,16-18H,3-5,8H2,1-2H3/b7-6+/t9-,10-,11+,12-,13-,14-/m1/s1
InChIKeyLMSZRLRKBZXTRL-PMMXORBQSA-N
XLogP2.23
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
CID 129157345
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
(E)-non-7-ene-2,6-diol
CID 87908692
7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid
CID 70987399
7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67018006
propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate
CID 68932079
7-[(1R,2R,3R,5R)-2-[(8S)-3,8-dihydroxynon-1-enyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91362064
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059
5-[3-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 143879871
bromomethane;(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid
CID 143845916
7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid
CID 91336483

Frequently Asked Questions

What is the IUPAC name of (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol?
The IUPAC name of (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol (CID 89163078) is (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol.
What is the SMILES notation for (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol?
The canonical SMILES for (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol is C[C@@H]1[C@@H](/C=C/[C@@H](O)CCC[C@@H](C)O)[C@H](O)C[C@H]1Br.
What is the InChIKey of (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol?
The InChIKey is LMSZRLRKBZXTRL-PMMXORBQSA-N. The full InChI is InChI=1S/C14H25BrO3/c1-9(16)4-3-5-11(17)6-7-12-10(2)13(15)8-14(12)18/h6-7,9-14,16-18H,3-5,8H2,1-2H3/b7-6+/t9-,10-,11+,12-,13-,14-/m1/s1.
What are the key properties of (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol?
(E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol has a molecular weight of 321.26 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,6S)-8-[(1R,2R,3R,5R)-3-bromo-5-hydroxy-2-methylcyclopentyl]oct-7-ene-2,6-diol is sourced from PubChem (CID 89163078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).