[(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate

C20H27BrO3 — CID 23239766

IUPAC[(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate
SMILESC[C@H]1CC[C@@H]2C(C)(C)CC[C@@H](OC(=O)c3ccc(Br)cc3)[C@]2(C)O1
InChIInChI=1S/C20H27BrO3/c1-13-5-10-16-19(2,3)12-11-17(20(16,4)24-13)23-18(22)14-6-8-15(21)9-7-14/h6-9,13,16-17H,5,10-12H2,1-4H3/t13-,16+,17+,20+/m0/s1
InChIKeyXKQNAHBIUBFGKQ-QIYDDFJZSA-N
MW395.34 g/mol
LogP5.37
Rot. Bonds2

About [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate

[(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate (PubChem CID 23239766) has the molecular formula C20H27BrO3 and a molecular weight of 395.34 g/mol. Its IUPAC name is [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate
PubChem CID23239766
Molecular FormulaC20H27BrO3
Molecular Weight395.34 g/mol
Exact Mass394.11
IUPAC Name[(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate
SMILESC[C@H]1CC[C@@H]2C(C)(C)CC[C@@H](OC(=O)c3ccc(Br)cc3)[C@]2(C)O1
InChIInChI=1S/C20H27BrO3/c1-13-5-10-16-19(2,3)12-11-17(20(16,4)24-13)23-18(22)14-6-8-15(21)9-7-14/h6-9,13,16-17H,5,10-12H2,1-4H3/t13-,16+,17+,20+/m0/s1
InChIKeyXKQNAHBIUBFGKQ-QIYDDFJZSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate?
The IUPAC name of [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate (CID 23239766) is [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate.
What is the SMILES notation for [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate?
The canonical SMILES for [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate is C[C@H]1CC[C@@H]2C(C)(C)CC[C@@H](OC(=O)c3ccc(Br)cc3)[C@]2(C)O1.
What is the InChIKey of [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate?
The InChIKey is XKQNAHBIUBFGKQ-QIYDDFJZSA-N. The full InChI is InChI=1S/C20H27BrO3/c1-13-5-10-16-19(2,3)12-11-17(20(16,4)24-13)23-18(22)14-6-8-15(21)9-7-14/h6-9,13,16-17H,5,10-12H2,1-4H3/t13-,16+,17+,20+/m0/s1.
What are the key properties of [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate?
[(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate has a molecular weight of 395.34 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,8R,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-chromen-8-yl] 4-bromobenzoate is sourced from PubChem (CID 23239766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).