(2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one

C14H21BrO2 — CID 100972540

IUPAC(2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@@H]1C=C(Br)C(=O)O1
InChIInChI=1S/C14H21BrO2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12(15)14(16)17-13/h7-11,13H,4-6H2,1-3H3/t9-,10+,11-,13+/m1/s1
InChIKeyUJZACACJZDDWGT-XZUYRWCXSA-N
MW301.22 g/mol
LogP3.90
Rot. Bonds2

About (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one

(2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one (PubChem CID 100972540) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one
PubChem CID100972540
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name(2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@@H]1C=C(Br)C(=O)O1
InChIInChI=1S/C14H21BrO2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12(15)14(16)17-13/h7-11,13H,4-6H2,1-3H3/t9-,10+,11-,13+/m1/s1
InChIKeyUJZACACJZDDWGT-XZUYRWCXSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
(1S,2R,4R)-2-cyclopenta-2,4-dien-1-yl-4-methyl-1-propan-2-ylcyclohexane
CID 15360728
(4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;(4S,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 162070754
(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 153428714
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346
(2R)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12889153
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
CID 10277160
CID 10277160
CID 10096491
CID 10096491
3,4-dichloro-2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 4049586
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978

Frequently Asked Questions

What is the IUPAC name of (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one?
The IUPAC name of (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one (CID 100972540) is (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one?
The canonical SMILES for (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@@H]1C=C(Br)C(=O)O1.
What is the InChIKey of (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one?
The InChIKey is UJZACACJZDDWGT-XZUYRWCXSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12(15)14(16)17-13/h7-11,13H,4-6H2,1-3H3/t9-,10+,11-,13+/m1/s1.
What are the key properties of (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one?
(2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one has a molecular weight of 301.22 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-bromo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2H-furan-5-one is sourced from PubChem (CID 100972540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).