(2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane

C20H29BrO4 — CID 101488058

IUPAC(2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane
SMILESCOc1cc([C@H]2C[C@@H](Br)C[C@@H](C3CCCCC3)O2)cc(OC)c1OC
InChIInChI=1S/C20H29BrO4/c1-22-18-9-14(10-19(23-2)20(18)24-3)17-12-15(21)11-16(25-17)13-7-5-4-6-8-13/h9-10,13,15-17H,4-8,11-12H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyCZKASKXKRNAGIZ-YESZJQIVSA-N
MW413.35 g/mol
LogP5.28
Rot. Bonds5

About (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane

(2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane (PubChem CID 101488058) has the molecular formula C20H29BrO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane.

Molecular Properties

Compound Name(2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane
PubChem CID101488058
Molecular FormulaC20H29BrO4
Molecular Weight413.35 g/mol
Exact Mass412.12
IUPAC Name(2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane
SMILESCOc1cc([C@H]2C[C@@H](Br)C[C@@H](C3CCCCC3)O2)cc(OC)c1OC
InChIInChI=1S/C20H29BrO4/c1-22-18-9-14(10-19(23-2)20(18)24-3)17-12-15(21)11-16(25-17)13-7-5-4-6-8-13/h9-10,13,15-17H,4-8,11-12H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyCZKASKXKRNAGIZ-YESZJQIVSA-N
XLogP5.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2-methyl-5-(3,4,5-trimethoxyphenyl)oxolane
CID 142954682
(4aS,6S,10bS)-8,9-dimethoxy-6-(3,4,5-trimethoxyphenyl)-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 11943663
2,3-dimethoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenol
CID 11794734
(4R,5aR,9aS)-4-(3,4,5-trimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
CID 7357398
(2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 11945324
cyclohexyl-(3,4,5-trimethoxyphenyl)methanol
CID 63895814
2-methoxy-6-nitro-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenol
CID 23056679
(2R,5R)-2,5-bis(3-hexoxy-4,5-dimethoxyphenyl)oxolane
CID 10768909
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
CID 15004762
(1S,4aS,5S,8aS)-1,5-bis(3,4,5-trimethoxyphenyl)-1,3,4,4a,5,7,8,8a-octahydropyrano[4,3-c]pyran-3,7-diol
CID 11755912
(2R,3aR,7aR)-2-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 10944319
(1S,4R)-4-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-ol
CID 122393732

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane?
The IUPAC name of (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane (CID 101488058) is (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane.
What is the SMILES notation for (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane?
The canonical SMILES for (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane is COc1cc([C@H]2C[C@@H](Br)C[C@@H](C3CCCCC3)O2)cc(OC)c1OC.
What is the InChIKey of (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane?
The InChIKey is CZKASKXKRNAGIZ-YESZJQIVSA-N. The full InChI is InChI=1S/C20H29BrO4/c1-22-18-9-14(10-19(23-2)20(18)24-3)17-12-15(21)11-16(25-17)13-7-5-4-6-8-13/h9-10,13,15-17H,4-8,11-12H2,1-3H3/t15-,16-,17+/m0/s1.
What are the key properties of (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane?
(2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane has a molecular weight of 413.35 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-4-bromo-2-cyclohexyl-6-(3,4,5-trimethoxyphenyl)oxane is sourced from PubChem (CID 101488058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).