(2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane

C24H26Br2O2 — CID 169434565

IUPAC(2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane
SMILESCOc1ccc(Br)cc1[C@H]1C2CC3C[C@@H](C2)CC1(c1cc(Br)ccc1OC)C3
InChIInChI=1S/C24H26Br2O2/c1-27-21-5-3-17(25)10-19(21)23-16-8-14-7-15(9-16)13-24(23,12-14)20-11-18(26)4-6-22(20)28-2/h3-6,10-11,14-16,23H,7-9,12-13H2,1-2H3/t14-,15?,16?,23+,24?/m0/s1
InChIKeyIUNUCZNTHIXMTP-CJIYAYHQSA-N
MW506.28 g/mol
LogP7.09
Rot. Bonds4

About (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane

(2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane (PubChem CID 169434565) has the molecular formula C24H26Br2O2 and a molecular weight of 506.28 g/mol. Its IUPAC name is (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane.

Molecular Properties

Compound Name(2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane
PubChem CID169434565
Molecular FormulaC24H26Br2O2
Molecular Weight506.28 g/mol
Exact Mass504.03
IUPAC Name(2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane
SMILESCOc1ccc(Br)cc1[C@H]1C2CC3C[C@@H](C2)CC1(c1cc(Br)ccc1OC)C3
InChIInChI=1S/C24H26Br2O2/c1-27-21-5-3-17(25)10-19(21)23-16-8-14-7-15(9-16)13-24(23,12-14)20-11-18(26)4-6-22(20)28-2/h3-6,10-11,14-16,23H,7-9,12-13H2,1-2H3/t14-,15?,16?,23+,24?/m0/s1
InChIKeyIUNUCZNTHIXMTP-CJIYAYHQSA-N
XLogP7.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.28
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane?
The IUPAC name of (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane (CID 169434565) is (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane.
What is the SMILES notation for (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane?
The canonical SMILES for (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane is COc1ccc(Br)cc1[C@H]1C2CC3C[C@@H](C2)CC1(c1cc(Br)ccc1OC)C3.
What is the InChIKey of (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane?
The InChIKey is IUNUCZNTHIXMTP-CJIYAYHQSA-N. The full InChI is InChI=1S/C24H26Br2O2/c1-27-21-5-3-17(25)10-19(21)23-16-8-14-7-15(9-16)13-24(23,12-14)20-11-18(26)4-6-22(20)28-2/h3-6,10-11,14-16,23H,7-9,12-13H2,1-2H3/t14-,15?,16?,23+,24?/m0/s1.
What are the key properties of (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane?
(2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane has a molecular weight of 506.28 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane is sourced from PubChem (CID 169434565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).