(1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one

C15H21BrO2 — CID 11483796

IUPAC(1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one
SMILESCC(C)[C@H]1[C@H](Br)C(=O)C2=C[C@@H]3O[C@]3(C)CC[C@@]21C
InChIInChI=1S/C15H21BrO2/c1-8(2)11-12(16)13(17)9-7-10-15(4,18-10)6-5-14(9,11)3/h7-8,10-12H,5-6H2,1-4H3/t10-,11-,12-,14-,15+/m0/s1
InChIKeyDPCWGIKRCMGDFZ-ZCRGAIPPSA-N
MW313.24 g/mol
LogP3.49
Rot. Bonds1

About (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one

(1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one (PubChem CID 11483796) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one.

Molecular Properties

Compound Name(1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one
PubChem CID11483796
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name(1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one
SMILESCC(C)[C@H]1[C@H](Br)C(=O)C2=C[C@@H]3O[C@]3(C)CC[C@@]21C
InChIInChI=1S/C15H21BrO2/c1-8(2)11-12(16)13(17)9-7-10-15(4,18-10)6-5-14(9,11)3/h7-8,10-12H,5-6H2,1-4H3/t10-,11-,12-,14-,15+/m0/s1
InChIKeyDPCWGIKRCMGDFZ-ZCRGAIPPSA-N
XLogP3.49
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one with MolForge

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Related Compounds

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CID 73067246
(1S,3R,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
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CID 62707591
(4S,5R,6R,9S)-4-hydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-diene-3,14-dione
CID 53348461
(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one
CID 11990875
[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate
CID 11984022
(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol
CID 118894081
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
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3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
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(1R,4R,7Z,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodec-7-en-9-one
CID 101170815
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CID 75182968

Frequently Asked Questions

What is the IUPAC name of (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one?
The IUPAC name of (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one (CID 11483796) is (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one.
What is the SMILES notation for (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one?
The canonical SMILES for (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one is CC(C)[C@H]1[C@H](Br)C(=O)C2=C[C@@H]3O[C@]3(C)CC[C@@]21C.
What is the InChIKey of (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one?
The InChIKey is DPCWGIKRCMGDFZ-ZCRGAIPPSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-8(2)11-12(16)13(17)9-7-10-15(4,18-10)6-5-14(9,11)3/h7-8,10-12H,5-6H2,1-4H3/t10-,11-,12-,14-,15+/m0/s1.
What are the key properties of (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one?
(1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one has a molecular weight of 313.24 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4S,5R,5aR,7aR)-4-bromo-5a,7a-dimethyl-5-propan-2-yl-4,5,6,7-tetrahydro-1aH-azuleno[6,7-b]oxiren-3-one is sourced from PubChem (CID 11483796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).