(3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran

C15H19BrO3 — CID 86302421

IUPAC(3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
SMILESCc1cc2c(cc1Br)[C@]1(C)CC[C@@](C)(OO)[C@]1(C)O2
InChIInChI=1S/C15H19BrO3/c1-9-7-12-10(8-11(9)16)13(2)5-6-14(3,19-17)15(13,4)18-12/h7-8,17H,5-6H2,1-4H3/t13-,14+,15+/m0/s1
InChIKeyFNWOQLFZFOMWOI-RRFJBIMHSA-N
MW327.22 g/mol
LogP4.21
Rot. Bonds1

About (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran

(3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran (PubChem CID 86302421) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran.

Molecular Properties

Compound Name(3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
PubChem CID86302421
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name(3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
SMILESCc1cc2c(cc1Br)[C@]1(C)CC[C@@](C)(OO)[C@]1(C)O2
InChIInChI=1S/C15H19BrO3/c1-9-7-12-10(8-11(9)16)13(2)5-6-14(3,19-17)15(13,4)18-12/h7-8,17H,5-6H2,1-4H3/t13-,14+,15+/m0/s1
InChIKeyFNWOQLFZFOMWOI-RRFJBIMHSA-N
XLogP4.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran?
The IUPAC name of (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran (CID 86302421) is (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran.
What is the SMILES notation for (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran?
The canonical SMILES for (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran is Cc1cc2c(cc1Br)[C@]1(C)CC[C@@](C)(OO)[C@]1(C)O2.
What is the InChIKey of (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran?
The InChIKey is FNWOQLFZFOMWOI-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-9-7-12-10(8-11(9)16)13(2)5-6-14(3,19-17)15(13,4)18-12/h7-8,17H,5-6H2,1-4H3/t13-,14+,15+/m0/s1.
What are the key properties of (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran?
(3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran has a molecular weight of 327.22 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran is sourced from PubChem (CID 86302421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).