(3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C15H17BrO4 — CID 11198614

IUPAC(3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](COCc3ccccc3)[C@H](O)[C@@H](Br)[C@@H]2O1
InChIInChI=1S/C15H17BrO4/c16-13-14(18)11(10-6-12(17)20-15(10)13)8-19-7-9-4-2-1-3-5-9/h1-5,10-11,13-15,18H,6-8H2/t10-,11-,13-,14+,15-/m1/s1
InChIKeyHONUCKLOIKSYLE-SOMZYNEFSA-N
MW341.20 g/mol
LogP1.89
Rot. Bonds4

About (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 11198614) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID11198614
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name(3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](COCc3ccccc3)[C@H](O)[C@@H](Br)[C@@H]2O1
InChIInChI=1S/C15H17BrO4/c16-13-14(18)11(10-6-12(17)20-15(10)13)8-19-7-9-4-2-1-3-5-9/h1-5,10-11,13-15,18H,6-8H2/t10-,11-,13-,14+,15-/m1/s1
InChIKeyHONUCKLOIKSYLE-SOMZYNEFSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(1S,2S,3S,4R,5S)-3-bromo-5-(phenylmethoxymethyl)cyclopentane-1,2,4-triol
CID 102123627
5-phenylmethoxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14002041
2-[(2R,3R,4R)-4-hydroxy-6-oxo-2-(phenylmethoxymethyl)oxan-3-yl]acetic acid
CID 70623246
(3aR,6aS)-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22828466
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67345273
(1R,3aS,4S,7aR)-4-methyl-1-(phenylmethoxymethyl)-1,3,3a,4,7,7a-hexahydrofuro[3,4-c]pyran-6-one
CID 11807964
(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11254785
[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 127264464
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 11198614) is (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](COCc3ccccc3)[C@H](O)[C@@H](Br)[C@@H]2O1.
What is the InChIKey of (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HONUCKLOIKSYLE-SOMZYNEFSA-N. The full InChI is InChI=1S/C15H17BrO4/c16-13-14(18)11(10-6-12(17)20-15(10)13)8-19-7-9-4-2-1-3-5-9/h1-5,10-11,13-15,18H,6-8H2/t10-,11-,13-,14+,15-/m1/s1.
What are the key properties of (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 341.20 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11198614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).