(2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol

C16H23Br3O2 — CID 101380417

IUPAC(2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol
SMILESCCC(Br)[C@H]1C[C@H](Br)[C@H](O)C[C@H]2C[C@H](C=C=CBr)C[C@H]2O1
InChIInChI=1S/C16H23Br3O2/c1-2-12(18)16-9-13(19)14(20)8-11-6-10(4-3-5-17)7-15(11)21-16/h4-5,10-16,20H,2,6-9H2,1H3/t3?,10-,11+,12?,13-,14+,15+,16+/m0/s1
InChIKeyGHNBYHYHPRVNAS-MWYQNPNGSA-N
MW487.07 g/mol
LogP4.92
Rot. Bonds3

About (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol

(2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol (PubChem CID 101380417) has the molecular formula C16H23Br3O2 and a molecular weight of 487.07 g/mol. Its IUPAC name is (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol.

Molecular Properties

Compound Name(2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol
PubChem CID101380417
Molecular FormulaC16H23Br3O2
Molecular Weight487.07 g/mol
Exact Mass483.92
IUPAC Name(2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol
SMILESCCC(Br)[C@H]1C[C@H](Br)[C@H](O)C[C@H]2C[C@H](C=C=CBr)C[C@H]2O1
InChIInChI=1S/C16H23Br3O2/c1-2-12(18)16-9-13(19)14(20)8-11-6-10(4-3-5-17)7-15(11)21-16/h4-5,10-16,20H,2,6-9H2,1H3/t3?,10-,11+,12?,13-,14+,15+,16+/m0/s1
InChIKeyGHNBYHYHPRVNAS-MWYQNPNGSA-N
XLogP4.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.07
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol?
The IUPAC name of (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol (CID 101380417) is (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol.
What is the SMILES notation for (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol?
The canonical SMILES for (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol is CCC(Br)[C@H]1C[C@H](Br)[C@H](O)C[C@H]2C[C@H](C=C=CBr)C[C@H]2O1.
What is the InChIKey of (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol?
The InChIKey is GHNBYHYHPRVNAS-MWYQNPNGSA-N. The full InChI is InChI=1S/C16H23Br3O2/c1-2-12(18)16-9-13(19)14(20)8-11-6-10(4-3-5-17)7-15(11)21-16/h4-5,10-16,20H,2,6-9H2,1H3/t3?,10-,11+,12?,13-,14+,15+,16+/m0/s1.
What are the key properties of (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol?
(2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol has a molecular weight of 487.07 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6aR,8S,9aR)-4-bromo-8-(3-bromopropa-1,2-dienyl)-2-(1-bromopropyl)-2,3,4,5,6,6a,7,8,9,9a-decahydrocyclopenta[b]oxocin-5-ol is sourced from PubChem (CID 101380417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).