(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C31H44BrNO5 — CID 134868929

IUPAC(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCOc1ccc(CC[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C31H44BrNO5/c1-20-8-11-23-26(16-20)38-30(13-10-21-9-12-25(34-4)27(17-21)35-5)33(31(23,2)3)15-14-22-18-28(36-6)29(37-7)19-24(22)32/h9,12,17-20,23,26,30H,8,10-11,13-16H2,1-7H3/t20-,23-,26-,30+/m0/s1
InChIKeyYPIFFORSEOHODB-VZNZZIQFSA-N
MW590.60 g/mol
LogP6.90
Rot. Bonds10

About (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 134868929) has the molecular formula C31H44BrNO5 and a molecular weight of 590.60 g/mol. Its IUPAC name is (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID134868929
Molecular FormulaC31H44BrNO5
Molecular Weight590.60 g/mol
Exact Mass589.24
IUPAC Name(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCOc1ccc(CC[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1OC
InChIInChI=1S/C31H44BrNO5/c1-20-8-11-23-26(16-20)38-30(13-10-21-9-12-25(34-4)27(17-21)35-5)33(31(23,2)3)15-14-22-18-28(36-6)29(37-7)19-24(22)32/h9,12,17-20,23,26,30H,8,10-11,13-16H2,1-7H3/t20-,23-,26-,30+/m0/s1
InChIKeyYPIFFORSEOHODB-VZNZZIQFSA-N
XLogP6.90
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 134868929) is (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is COc1ccc(CC[C@H]2O[C@H]3C[C@@H](C)CC[C@@H]3C(C)(C)N2CCc2cc(OC)c(OC)cc2Br)cc1OC.
What is the InChIKey of (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is YPIFFORSEOHODB-VZNZZIQFSA-N. The full InChI is InChI=1S/C31H44BrNO5/c1-20-8-11-23-26(16-20)38-30(13-10-21-9-12-25(34-4)27(17-21)35-5)33(31(23,2)3)15-14-22-18-28(36-6)29(37-7)19-24(22)32/h9,12,17-20,23,26,30H,8,10-11,13-16H2,1-7H3/t20-,23-,26-,30+/m0/s1.
What are the key properties of (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 590.60 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 134868929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).